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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SIRNA-998c0a5f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRNA-998c0a5f/inputs/seq.fa: 1 curr_seq: _ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGACCGGUUAUAAAGGAUUUGUCC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((((...))))))))))))))))))..._ nucl1: 17, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 11, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 5, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 4, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_DIST_RNA) chem. 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: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_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: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_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: 540.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877168 (E_RNA) where: Base-Base interactions energy: -2.052 where: short stacking energy: -2.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 706.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -323.841657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.241700 (E_RNA) where: Base-Base interactions energy: -217.804 where: short stacking energy: -91.805 Base-Backbone interact. energy: -2.564 local terms energy: -125.873933 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 22.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -404.959435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.959435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.890844 (E_RNA) where: Base-Base interactions energy: -289.975 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.509 local terms energy: -130.407042 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 15.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -318.464019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.464019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.469592 (E_RNA) where: Base-Base interactions energy: -207.632 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.089 local terms energy: -123.749436 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 13.006 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -389.698599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.698599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016993 (E_RNA) where: Base-Base interactions energy: -288.775 where: short stacking energy: -100.416 Base-Backbone interact. energy: -1.278 local terms energy: -118.964126 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 19.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -314.664390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.664390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.341659 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -91.029 Base-Backbone interact. energy: 1.310 local terms energy: -101.516751 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 21.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -250.245537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.245537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582589 (E_RNA) where: Base-Base interactions energy: -153.993 where: short stacking energy: -61.352 Base-Backbone interact. energy: -0.067 local terms energy: -116.523096 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 20.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -260.926221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.926221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.289767 (E_RNA) where: Base-Base interactions energy: -192.346 where: short stacking energy: -73.936 Base-Backbone interact. energy: 2.673 local terms energy: -90.617180 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -0.582 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 19.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -214.113359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.113359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.922962 (E_RNA) where: Base-Base interactions energy: -137.034 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.942 local terms energy: -102.947392 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 26.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -173.833051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.833051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.435586 (E_RNA) where: Base-Base interactions energy: -95.743 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.701 local terms energy: -94.992211 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 17.603 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -158.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.150486 (E_RNA) where: Base-Base interactions energy: -91.463 where: short stacking energy: -50.273 Base-Backbone interact. energy: 0.051 local terms energy: -87.737727 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 20.836 (S_DIST_RNA) chem. 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: -361.624477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.624477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314862 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -98.449 Base-Backbone interact. energy: -2.173 local terms energy: -115.751489 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 15.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -406.733272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.209815 (E_RNA) where: Base-Base interactions energy: -280.283 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.044 local terms energy: -138.881961 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 12.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -329.321091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.321091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.854007 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -75.936 Base-Backbone interact. energy: -1.416 local terms energy: -114.827481 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.901045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.901045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.736229 (E_RNA) where: Base-Base interactions energy: -299.106 where: short stacking energy: -114.952 Base-Backbone interact. energy: 0.107 local terms energy: -135.736886 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 20.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -350.508735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.508735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.627693 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.543 local terms energy: -111.765868 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 14.119 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -310.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.213162 (E_RNA) where: Base-Base interactions energy: -216.967 where: short stacking energy: -79.375 Base-Backbone interact. energy: 0.241 local terms energy: -113.486729 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 19.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -227.542394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.542394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.076699 (E_RNA) where: Base-Base interactions energy: -154.355 where: short stacking energy: -69.422 Base-Backbone interact. energy: -1.381 local terms energy: -98.340855 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 26.534 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -284.096667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.007289 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -64.104 Base-Backbone interact. energy: 0.108 local terms energy: -97.125727 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 23.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -227.282525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.282525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.856097 (E_RNA) where: Base-Base interactions energy: -164.600 where: short stacking energy: -58.382 Base-Backbone interact. energy: -1.161 local terms energy: -96.095806 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 34.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -225.339935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.339935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890807 (E_RNA) where: Base-Base interactions energy: -163.247 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.432 local terms energy: -89.211802 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 27.551 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -464.205921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.205921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.654087 (E_RNA) where: Base-Base interactions energy: -339.971 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.303 local terms energy: -148.380079 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 24.448 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -413.597496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.164943 (E_RNA) where: Base-Base interactions energy: -304.286 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.057 local terms energy: -123.821181 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 14.567 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -453.582080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.582080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108113 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -122.785 Base-Backbone interact. energy: -0.772 local terms energy: -130.910493 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 23.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -327.134918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.343403 (E_RNA) where: Base-Base interactions energy: -223.884 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.062 local terms energy: -116.397852 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 13.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -428.148122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.736710 (E_RNA) where: Base-Base interactions energy: -313.978 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.271 local terms energy: -131.487711 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 17.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -312.810775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.810775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.880370 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.181 local terms energy: -114.643354 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 18.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -311.388824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.388824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.423544 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -86.491 Base-Backbone interact. energy: -1.166 local terms energy: -95.937962 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 13.035 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -310.552286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.552286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.712093 (E_RNA) where: Base-Base interactions energy: -240.986 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.025 local terms energy: -92.701472 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 23.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -281.072092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.072092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.416002 (E_RNA) where: Base-Base interactions energy: -200.720 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.302 local terms energy: -98.393884 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 18.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -283.026645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.026645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.913666 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -82.010 Base-Backbone interact. energy: -1.272 local terms energy: -94.703109 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 30.887 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -473.733794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.733794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322992 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.529 local terms energy: -147.129945 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 26.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -480.169473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.169473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.356204 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -137.646 Base-Backbone interact. energy: -1.410 local terms energy: -137.374465 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 23.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -420.958250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.958250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.850693 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.376 local terms energy: -125.981166 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -434.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.459370 (E_RNA) where: Base-Base interactions energy: -318.445 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.052 local terms energy: -131.961993 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 16.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -325.862602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.862602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.934720 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -87.759 Base-Backbone interact. energy: 0.093 local terms energy: -97.425897 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -339.756406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.756406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.767622 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.252 local terms energy: -110.771091 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 15.011 (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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -315.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.791383 (E_RNA) where: Base-Base interactions energy: -221.631 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.618 local terms energy: -109.542500 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 16.632 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -365.443381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.443381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.466770 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.795 local terms energy: -114.901400 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 20.023 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -313.222384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.222384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.914748 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -89.401 Base-Backbone interact. energy: -0.791 local terms energy: -104.232547 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -335.907670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.907670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.223763 (E_RNA) where: Base-Base interactions energy: -234.447 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.101 local terms energy: -122.675312 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 21.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -481.103473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045712 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.576 local terms energy: -138.738295 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 17.942 (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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -477.378056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007088 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.138 local terms energy: -135.222190 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 20.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -440.336909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.336909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.163054 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -127.818 Base-Backbone interact. energy: 0.061 local terms energy: -123.017153 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 16.826 (S_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: -428.946710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.946710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.235708 (E_RNA) where: Base-Base interactions energy: -313.074 where: short stacking energy: -118.872 Base-Backbone interact. energy: -1.105 local terms energy: -138.056501 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 23.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -381.735447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.735447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.353976 (E_RNA) where: Base-Base interactions energy: -288.352 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.657 local terms energy: -112.345639 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 19.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -320.049690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.049690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.360406 (E_RNA) where: Base-Base interactions energy: -226.829 where: short stacking energy: -94.637 Base-Backbone interact. energy: -0.120 local terms energy: -111.411590 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 18.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -422.411093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.411093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.348768 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -108.729 Base-Backbone interact. energy: 2.047 local terms energy: -135.938315 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 20.938 (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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -259.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630184 (E_RNA) where: Base-Base interactions energy: -175.414 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.604 local terms energy: -106.612492 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 23.566 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -364.772853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.772853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.733801 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.165 local terms energy: -115.442421 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 18.961 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -304.183779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.183779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.203192 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -77.979 Base-Backbone interact. energy: 1.804 local terms energy: -92.427218 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 19.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -486.999640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.999640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.596257 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -146.457 Base-Backbone interact. energy: -1.275 local terms energy: -155.691173 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 19.597 (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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -478.782307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322170 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.141 local terms energy: -137.149707 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 17.540 (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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -447.145785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767834 (E_RNA) where: Base-Base interactions energy: -334.444 where: short stacking energy: -128.182 Base-Backbone interact. energy: -1.604 local terms energy: -131.719181 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 20.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -445.774706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.774706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.379679 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.070 local terms energy: -145.625502 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 21.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -424.909772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.179826 (E_RNA) where: Base-Base interactions energy: -313.188 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.574 local terms energy: -126.417180 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 15.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -434.273851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.273851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.262106 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -118.322 Base-Backbone interact. energy: 1.098 local terms energy: -128.962363 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 14.988 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -343.381980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.381980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.639822 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -92.648 Base-Backbone interact. energy: -0.276 local terms energy: -102.239493 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 22.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -379.737735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.737735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440990 (E_RNA) where: Base-Base interactions energy: -271.205 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.170 local terms energy: -124.065659 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 15.703 (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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -281.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.605355 (E_RNA) where: Base-Base interactions energy: -206.518 where: short stacking energy: -90.837 Base-Backbone interact. energy: -0.622 local terms energy: -96.465718 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -0.222 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 21.738 (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: 7 Temperature: 1.350000 Total energy: -350.683637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.683637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.015425 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.070 local terms energy: -104.976978 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 20.332 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -518.019587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.019587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361934 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.055 local terms energy: -154.003535 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 21.342 (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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -507.234789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.234789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.963316 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.032 local terms energy: -133.223222 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 20.729 (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: 8 Temperature: 1.000000 Total energy: -513.378314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215206 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.002 local terms energy: -154.223952 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 25.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -444.229925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.229925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.213123 (E_RNA) where: Base-Base interactions energy: -322.025 where: short stacking energy: -127.044 Base-Backbone interact. energy: 1.402 local terms energy: -142.589494 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 18.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -435.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.084483 (E_RNA) where: Base-Base interactions energy: -323.614 where: short stacking energy: -128.081 Base-Backbone interact. energy: 0.908 local terms energy: -129.378790 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 16.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -447.921289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.921289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.436354 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -123.476 Base-Backbone interact. energy: 0.721 local terms energy: -141.561551 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 19.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -419.201374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.201374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.608961 (E_RNA) where: Base-Base interactions energy: -318.274 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.145 local terms energy: -119.189297 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 18.408 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -332.665027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.665027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.488952 (E_RNA) where: Base-Base interactions energy: -240.244 where: short stacking energy: -79.234 Base-Backbone interact. energy: 0.821 local terms energy: -113.066652 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 19.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -361.943616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.619789 (E_RNA) where: Base-Base interactions energy: -273.926 where: short stacking energy: -111.634 Base-Backbone interact. energy: 2.031 local terms energy: -111.725041 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 21.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -324.885820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.745949 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -109.884 Base-Backbone interact. energy: 6.740 local terms energy: -91.411563 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 23.860 (S_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: 9 Temperature: 0.900000 Total energy: -527.312185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.826043 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.274 local terms energy: -155.954135 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 20.514 (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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -514.577045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599854 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.162 local terms energy: -152.069244 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 22.023 (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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -510.712640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885023 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.374 local terms energy: -148.261700 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 20.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -452.471116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.471116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.233456 (E_RNA) where: Base-Base interactions energy: -336.183 where: short stacking energy: -126.322 Base-Backbone interact. energy: -1.340 local terms energy: -133.710293 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 18.762 (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: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -458.913944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.913944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877106 (E_RNA) where: Base-Base interactions energy: -331.710 where: short stacking energy: -131.035 Base-Backbone interact. energy: -3.485 local terms energy: -140.681895 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 16.963 (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: 9 Temperature: 1.150000 Total energy: -472.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929911 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -139.651 Base-Backbone interact. energy: 0.446 local terms energy: -139.820966 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 19.991 (S_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: 9 Temperature: 1.200000 Total energy: -434.474257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.474257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938906 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -136.426 Base-Backbone interact. energy: -1.144 local terms energy: -139.782496 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 25.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -403.328446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.328446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.497091 (E_RNA) where: Base-Base interactions energy: -301.332 where: short stacking energy: -108.368 Base-Backbone interact. energy: -1.270 local terms energy: -121.895257 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 21.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -312.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194782 (E_RNA) where: Base-Base interactions energy: -224.713 where: short stacking energy: -89.283 Base-Backbone interact. energy: -0.101 local terms energy: -106.380219 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 18.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -344.343076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.343076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065912 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -103.597 Base-Backbone interact. energy: -1.544 local terms energy: -109.653732 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 25.723 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -526.028720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866511 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.390 local terms energy: -159.958538 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 21.838 (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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -520.159051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.159051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633467 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.182 local terms energy: -168.048792 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 21.474 (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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -521.717750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.175123 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.151 local terms energy: -155.848833 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 19.457 (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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.004229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.838927 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -135.118 Base-Backbone interact. energy: 0.820 local terms energy: -142.936102 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 18.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -489.998828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.998828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052232 (E_RNA) where: Base-Base interactions energy: -366.227 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.050 local terms energy: -143.774937 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 20.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -450.526834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.670933 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.085 local terms energy: -139.893070 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 19.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -424.923309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.923309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.532296 (E_RNA) where: Base-Base interactions energy: -333.625 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.071 local terms energy: -112.835573 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 21.609 (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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -448.698748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.698748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791997 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.752 local terms energy: -144.831132 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -394.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.217148 (E_RNA) where: Base-Base interactions energy: -296.640 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.578 local terms energy: -116.999127 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 20.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -309.774435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.827619 (E_RNA) where: Base-Base interactions energy: -226.790 where: short stacking energy: -91.433 Base-Backbone interact. energy: -1.860 local terms energy: -95.177621 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 14.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -524.499037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.499037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.135881 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.590 local terms energy: -157.383969 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 21.637 (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: 11 Temperature: 0.950000 Total energy: -516.391622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.391622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382366 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.085 local terms energy: -154.458829 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 19.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -514.091631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.091631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.468458 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -149.923 Base-Backbone interact. energy: -1.599 local terms energy: -160.060402 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 24.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -504.901280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.421022 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.087 local terms energy: -152.910338 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 22.520 (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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -454.584191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.584191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.299838 (E_RNA) where: Base-Base interactions energy: -339.521 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.827 local terms energy: -134.952218 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 20.716 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -461.718902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.718902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488063 (E_RNA) where: Base-Base interactions energy: -345.004 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.107 local terms energy: -139.376873 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 22.769 (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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -418.309700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.309700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.322515 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -113.570 Base-Backbone interact. energy: 1.001 local terms energy: -114.476108 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 20.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -435.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.568173 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.086 local terms energy: -137.786906 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 21.313 (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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -398.010260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.010260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.760355 (E_RNA) where: Base-Base interactions energy: -302.127 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.362 local terms energy: -120.271823 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 24.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -365.990968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.990968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.292942 (E_RNA) where: Base-Base interactions energy: -292.401 where: short stacking energy: -104.995 Base-Backbone interact. energy: 0.497 local terms energy: -92.389009 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 18.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -526.331566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597550 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -152.972 Base-Backbone interact. energy: 0.197 local terms energy: -162.450582 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 21.266 (S_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: 12 Temperature: 0.950000 Total energy: -517.334771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.605892 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.015 local terms energy: -154.117578 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 20.271 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -520.562887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354670 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.231 local terms energy: -151.149843 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 21.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -498.839412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.839412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358473 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.401 local terms energy: -137.518536 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 18.519 (S_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: 12 Temperature: 1.100000 Total energy: -504.992275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.992275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909410 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.308 local terms energy: -149.271731 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 21.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -464.541802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.541802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.412530 (E_RNA) where: Base-Base interactions energy: -355.084 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.272 local terms energy: -131.056120 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 21.871 (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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -457.493780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.493780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533726 (E_RNA) where: Base-Base interactions energy: -338.987 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.024 local terms energy: -137.522224 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 19.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -391.509663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.207558 (E_RNA) where: Base-Base interactions energy: -307.162 where: short stacking energy: -115.247 Base-Backbone interact. energy: 4.331 local terms energy: -107.377140 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 18.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -372.011816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.011816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268309 (E_RNA) where: Base-Base interactions energy: -288.409 where: short stacking energy: -114.215 Base-Backbone interact. energy: 0.473 local terms energy: -102.332402 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 18.256 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -374.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479706 (E_RNA) where: Base-Base interactions energy: -296.079 where: short stacking energy: -107.320 Base-Backbone interact. energy: 0.543 local terms energy: -99.943635 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 21.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -526.536051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.536051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144714 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.122 local terms energy: -153.226501 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 19.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -529.297140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471447 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.030 local terms energy: -147.101507 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 21.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -506.723443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.723443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.520373 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.016 local terms energy: -150.431966 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 19.797 (S_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: 13 Temperature: 1.050000 Total energy: -505.088488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.088488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883604 (E_RNA) where: Base-Base interactions energy: -376.178 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.073 local terms energy: -147.633269 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -501.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.531872 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -156.256 Base-Backbone interact. energy: 2.221 local terms energy: -144.497138 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 22.763 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -478.037520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.037520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529629 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.128 local terms energy: -145.407504 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 23.492 (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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -456.853920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.853920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.148811 (E_RNA) where: Base-Base interactions energy: -339.508 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.336 local terms energy: -133.304649 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 16.295 (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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -402.150751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.171092 (E_RNA) where: Base-Base interactions energy: -308.986 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.173 local terms energy: -115.012148 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 22.020 (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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -388.112943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.762956 (E_RNA) where: Base-Base interactions energy: -278.493 where: short stacking energy: -118.683 Base-Backbone interact. energy: -1.803 local terms energy: -130.466815 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 22.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -426.317759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.317759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.313603 (E_RNA) where: Base-Base interactions energy: -314.763 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.007 local terms energy: -132.543131 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 20.996 (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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -531.454657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.454657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233480 (E_RNA) where: Base-Base interactions energy: -397.346 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.051 local terms energy: -156.836368 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 22.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -529.722833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.722833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192923 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.095 local terms energy: -162.015215 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 19.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -515.158337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746893 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.491 local terms energy: -155.918315 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 25.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -506.796135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.145106 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -156.109 Base-Backbone interact. energy: -1.057 local terms energy: -154.415512 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 21.349 (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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -489.441310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.083279 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.501 local terms energy: -149.682578 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 22.642 (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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -496.843679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.843679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048380 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -145.651 Base-Backbone interact. energy: 0.044 local terms energy: -141.179609 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 21.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -415.376606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.785305 (E_RNA) where: Base-Base interactions energy: -303.724 where: short stacking energy: -120.009 Base-Backbone interact. energy: -1.402 local terms energy: -128.658854 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -428.878046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.878046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.985821 (E_RNA) where: Base-Base interactions energy: -317.856 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.195 local terms energy: -129.935197 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 19.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -460.991675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.991675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.461604 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -130.653 Base-Backbone interact. energy: -1.203 local terms energy: -148.897141 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 22.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -335.534332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.929278 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -103.743 Base-Backbone interact. energy: -1.114 local terms energy: -116.797777 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 27.395 (S_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: 15 Temperature: 0.900000 Total energy: -530.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591887 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.425 local terms energy: -154.073166 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 21.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -531.489367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.489367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450397 (E_RNA) where: Base-Base interactions energy: -388.553 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.082 local terms energy: -158.814486 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -499.448315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349190 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.059 local terms energy: -153.473624 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 19.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -492.393199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566894 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.069 local terms energy: -153.293374 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 19.174 (S_DIST_RNA) chem. 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: -486.455608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.455608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.788490 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.047 local terms energy: -143.799036 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 25.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -488.075731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.075731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.095876 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.265 local terms energy: -134.157952 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -418.588436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.507419 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -118.035 Base-Backbone interact. energy: 1.779 local terms energy: -135.999090 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 19.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -469.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244164 (E_RNA) where: Base-Base interactions energy: -349.808 where: short stacking energy: -137.290 Base-Backbone interact. energy: -1.134 local terms energy: -141.302724 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 22.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -423.096603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.096603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.550859 (E_RNA) where: Base-Base interactions energy: -314.060 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.202 local terms energy: -130.288837 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 21.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -384.092908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.409370 (E_RNA) where: Base-Base interactions energy: -277.003 where: short stacking energy: -104.887 Base-Backbone interact. energy: -2.660 local terms energy: -121.746355 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -528.153703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715161 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.085 local terms energy: -151.148003 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 21.561 (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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -513.548912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634421 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.187 local terms energy: -155.270261 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 20.086 (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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -506.820042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.820042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414809 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.320 local terms energy: -151.585730 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 20.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -503.922572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800659 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.918 local terms energy: -146.070906 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 19.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -493.069561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.069561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448045 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.747 local terms energy: -146.910005 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 20.378 (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: 16 Temperature: 1.150000 Total energy: -494.400956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.400956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402172 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.288 local terms energy: -146.966995 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 22.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -477.956060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.956060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.987213 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.025 local terms energy: -142.768918 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 21.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -401.252778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.252778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.877631 (E_RNA) where: Base-Base interactions energy: -293.542 where: short stacking energy: -116.162 Base-Backbone interact. energy: -0.618 local terms energy: -125.718067 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 18.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -415.718863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.718863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837626 (E_RNA) where: Base-Base interactions energy: -311.859 where: short stacking energy: -127.303 Base-Backbone interact. energy: -1.005 local terms energy: -123.973582 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 21.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -407.058279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.058279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944839 (E_RNA) where: Base-Base interactions energy: -299.091 where: short stacking energy: -123.246 Base-Backbone interact. energy: -1.204 local terms energy: -133.650542 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 26.887 (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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -529.911482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.355589 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.078 local terms energy: -153.084851 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 18.444 (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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -509.184755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.184755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.755663 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -150.273 Base-Backbone interact. energy: 0.094 local terms energy: -156.335445 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 20.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -502.840879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.840879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.069032 (E_RNA) where: Base-Base interactions energy: -381.701 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.045 local terms energy: -141.322321 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 20.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -502.196227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179352 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -147.701 Base-Backbone interact. energy: 1.534 local terms energy: -160.222221 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 19.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -492.800340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.800340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638943 (E_RNA) where: Base-Base interactions energy: -363.372 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.008 local terms energy: -152.258748 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 22.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -475.074477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.074477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955769 (E_RNA) where: Base-Base interactions energy: -360.513 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.905 local terms energy: -135.537601 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 21.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -479.793342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.793342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840535 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.594 local terms energy: -146.361648 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -423.976566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.314644 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.082 local terms energy: -124.713686 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 21.338 (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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -395.423013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.581900 (E_RNA) where: Base-Base interactions energy: -303.907 where: short stacking energy: -106.531 Base-Backbone interact. energy: -1.226 local terms energy: -111.448881 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 21.159 (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: 17 Temperature: 1.350000 Total energy: -406.537814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.537814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.278095 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -117.299 Base-Backbone interact. energy: 0.367 local terms energy: -107.719960 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 20.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -542.337948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061018 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.049 local terms energy: -153.386489 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 20.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -512.802207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.802207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.216666 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.920454 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 20.414 (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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -513.909503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.909503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.452692 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.510 local terms energy: -153.795363 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 21.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.157460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.483294 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.965 local terms energy: -150.516696 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 25.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -495.803400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632841 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.562 local terms energy: -151.366297 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 22.829 (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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -488.139795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175314 (E_RNA) where: Base-Base interactions energy: -365.171 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.001 local terms energy: -143.002980 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 20.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -473.649935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.236404 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.506 local terms energy: -136.223486 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 21.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -414.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.495925 (E_RNA) where: Base-Base interactions energy: -306.068 where: short stacking energy: -120.539 Base-Backbone interact. energy: -0.644 local terms energy: -127.783954 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 20.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -452.450989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.450989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852954 (E_RNA) where: Base-Base interactions energy: -337.229 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.259 local terms energy: -135.365306 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 20.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -390.215506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.215506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.970240 (E_RNA) where: Base-Base interactions energy: -296.152 where: short stacking energy: -117.506 Base-Backbone interact. energy: 0.282 local terms energy: -113.100908 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 18.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -533.005366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716078 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.193 local terms energy: -149.775016 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 17.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -529.748934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.748934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205399 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -157.207 Base-Backbone interact. energy: -1.016 local terms energy: -163.036279 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 23.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -518.737636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.737636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597543 (E_RNA) where: Base-Base interactions energy: -382.462 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.812 local terms energy: -158.323592 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 22.860 (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: 19 Temperature: 1.050000 Total energy: -502.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202982 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.596 local terms energy: -141.142335 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -491.078546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.078546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679066 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.164 local terms energy: -133.297618 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 17.601 (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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -495.671767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.960138 (E_RNA) where: Base-Base interactions energy: -377.088 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.089 local terms energy: -137.782485 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 19.288 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.438203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.696506 (E_RNA) where: Base-Base interactions energy: -348.476 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.018 local terms energy: -146.201864 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 22.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -487.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.940133 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.113 local terms energy: -143.764320 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 23.809 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -464.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.684924 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -131.967 Base-Backbone interact. energy: 0.133 local terms energy: -139.387643 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 21.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -429.215583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.215583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.452895 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.195 local terms energy: -120.092587 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -525.904223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339523 (E_RNA) where: Base-Base interactions energy: -382.122 where: short stacking energy: -155.957 Base-Backbone interact. energy: -1.151 local terms energy: -165.066830 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 22.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -534.784845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937659 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.084 local terms energy: -152.811932 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 20.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -517.810413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947236 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.421 local terms energy: -161.910600 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -497.091360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.091360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.855168 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.097 local terms energy: -146.875836 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -501.375890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121824 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.044 local terms energy: -137.178564 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 23.746 (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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -489.480387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.480387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.727939 (E_RNA) where: Base-Base interactions energy: -368.636 where: short stacking energy: -146.876 Base-Backbone interact. energy: 1.103 local terms energy: -144.194712 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 22.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -482.328829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.287985 (E_RNA) where: Base-Base interactions energy: -362.967 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.028 local terms energy: -139.292939 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 19.959 (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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -462.974482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.974482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604578 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.036 local terms energy: -142.582800 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 19.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -464.483771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.483771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217165 (E_RNA) where: Base-Base interactions energy: -355.646 where: short stacking energy: -140.276 Base-Backbone interact. energy: 1.718 local terms energy: -133.288718 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 22.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -460.275953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320331 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.209 local terms energy: -128.215637 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 22.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -534.701290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347328 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.069 local terms energy: -154.801299 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 21.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -519.219287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206694 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -147.223 Base-Backbone interact. energy: -2.125 local terms energy: -155.444321 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 18.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -523.960445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.960445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636855 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.107 local terms energy: -153.540507 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 20.676 (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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -502.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.470454 (E_RNA) where: Base-Base interactions energy: -368.628 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.141 local terms energy: -154.701853 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 21.077 (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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -496.998671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.998671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.548711 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.658 local terms energy: -154.809938 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -479.213336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.213336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.877129 (E_RNA) where: Base-Base interactions energy: -367.866 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.024 local terms energy: -131.986409 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 20.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -486.142009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.142009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.469399 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.246 local terms energy: -148.301205 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 17.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -475.556202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364291 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.070 local terms energy: -129.222469 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 19.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -447.920083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.804009 (E_RNA) where: Base-Base interactions energy: -325.051 where: short stacking energy: -127.004 Base-Backbone interact. energy: -1.316 local terms energy: -139.437143 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 17.884 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -461.456503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.654791 (E_RNA) where: Base-Base interactions energy: -348.120 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.114 local terms energy: -133.420960 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 20.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -531.618672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199826 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.724 local terms energy: -151.404475 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 22.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -513.743487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.743487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.387527 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.400 local terms energy: -165.083453 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 18.644 (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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -533.098468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955254 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.008 local terms energy: -162.104703 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 19.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -504.280752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510452 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.124 local terms energy: -144.256221 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 22.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -500.322199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.322199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794092 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.249 local terms energy: -146.150824 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 20.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -489.456462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.456462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.503357 (E_RNA) where: Base-Base interactions energy: -361.266 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.595 local terms energy: -147.642281 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 20.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -488.872881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.872881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766033 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.067 local terms energy: -141.415967 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 17.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -465.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827549 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -140.800 Base-Backbone interact. energy: -1.049 local terms energy: -139.830297 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 22.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -463.468807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.468807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281921 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -136.475 Base-Backbone interact. energy: 2.107 local terms energy: -144.455045 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 19.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -444.345777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.345777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.443236 (E_RNA) where: Base-Base interactions energy: -344.002 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.095 local terms energy: -122.346554 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 22.097 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -521.782126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.782126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292172 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.258 local terms energy: -158.013947 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 22.510 (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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -516.413069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.413069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185727 (E_RNA) where: Base-Base interactions energy: -377.499 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.001 local terms energy: -160.685789 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 21.773 (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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -521.557782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893990 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.101 local terms energy: -140.408302 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 17.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -508.923248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678085 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.023 local terms energy: -156.794146 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 20.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -494.492704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.492704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081825 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.286 local terms energy: -140.263929 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 18.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -477.839911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.839911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.711958 (E_RNA) where: Base-Base interactions energy: -345.547 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.397 local terms energy: -150.767009 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 18.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -468.633452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.633452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.037097 (E_RNA) where: Base-Base interactions energy: -345.755 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.061 local terms energy: -143.220421 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 20.404 (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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -471.990932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.870174 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.779 local terms energy: -150.620634 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 22.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -470.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.714229 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.046 local terms energy: -124.837999 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 18.924 (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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -458.986264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.986264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863252 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.077 local terms energy: -126.390780 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 23.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -517.721473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944012 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -152.536 Base-Backbone interact. energy: -1.220 local terms energy: -160.308333 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 21.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -517.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138372 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.041 local terms energy: -151.621360 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 22.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -515.088716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857300 (E_RNA) where: Base-Base interactions energy: -390.143 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.079 local terms energy: -146.634889 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 21.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -494.953888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.953888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.912619 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.808 local terms energy: -141.356447 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 21.959 (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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -501.196119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546407 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.004 local terms energy: -154.410911 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 20.350 (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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -483.068643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.068643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.631701 (E_RNA) where: Base-Base interactions energy: -363.680 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.572 local terms energy: -138.379439 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 19.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -487.646283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.646283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.591187 (E_RNA) where: Base-Base interactions energy: -361.297 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.654 local terms energy: -146.639797 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 20.945 (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: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -475.285540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.285540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871609 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -138.985 Base-Backbone interact. energy: 0.267 local terms energy: -136.897488 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 21.586 (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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -474.440705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.440705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.966398 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -146.018 Base-Backbone interact. energy: -0.060 local terms energy: -129.419335 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 20.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -458.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292723 (E_RNA) where: Base-Base interactions energy: -343.369 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.043 local terms energy: -133.880565 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 18.740 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -523.682201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.682201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266901 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.013 local terms energy: -156.896911 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 20.585 (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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -530.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286935 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.059 local terms energy: -157.875905 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 20.019 (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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -517.775903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016472 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.283 local terms energy: -154.108133 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 21.241 (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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -493.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657406 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.535 local terms energy: -155.853024 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 22.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -500.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.255191 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.239 local terms energy: -142.028271 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 22.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -497.022842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833109 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.099 local terms energy: -147.056179 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 18.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -477.558884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.558884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731494 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.355 local terms energy: -146.521409 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 19.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -468.767333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.167137 (E_RNA) where: Base-Base interactions energy: -350.210 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.517 local terms energy: -138.439885 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 20.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -476.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291714 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.175 local terms energy: -140.380944 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 22.422 (S_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: 25 Temperature: 1.350000 Total energy: -457.815818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.296610 (E_RNA) where: Base-Base interactions energy: -341.439 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.798 local terms energy: -135.059362 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 19.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -537.793997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299541 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.196 local terms energy: -159.658785 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 19.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -515.340219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249506 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.020 local terms energy: -161.243867 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 18.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -503.175650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.319416 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.049 local terms energy: -146.439631 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 20.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -498.297251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036516 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -140.069 Base-Backbone interact. energy: -0.562 local terms energy: -152.383653 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 22.739 (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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -506.875924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762996 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -143.427 Base-Backbone interact. energy: 1.594 local terms energy: -157.096449 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 18.887 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -501.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976381 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.121 local terms energy: -146.903917 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 17.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -471.444193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.264207 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -138.737 Base-Backbone interact. energy: 1.289 local terms energy: -138.611222 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 17.820 (S_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: 26 Temperature: 1.250000 Total energy: -468.422875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.422875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.805891 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.226 local terms energy: -136.179487 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 19.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -470.868583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.868583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.691496 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.296 local terms energy: -145.693803 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 21.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -450.604365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.604365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.254791 (E_RNA) where: Base-Base interactions energy: -325.478 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.004 local terms energy: -144.773301 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -542.678373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556778 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.343 local terms energy: -160.457647 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 20.878 (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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -520.910231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.910231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.509703 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.144 local terms energy: -157.325493 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 19.599 (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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -498.144458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.144458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.989222 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.111 local terms energy: -150.702250 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 18.845 (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: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -506.823492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039732 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.091 local terms energy: -155.714811 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 22.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -492.446012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.446012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788714 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.003 local terms energy: -152.975729 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 21.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -488.750347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.750347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.681452 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -139.696 Base-Backbone interact. energy: -1.401 local terms energy: -149.235565 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 19.931 (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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -477.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.218230 (E_RNA) where: Base-Base interactions energy: -349.197 where: short stacking energy: -139.809 Base-Backbone interact. energy: -1.506 local terms energy: -148.515004 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -468.777221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123324 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.069 local terms energy: -129.499497 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 22.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -463.490377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.490377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.689593 (E_RNA) where: Base-Base interactions energy: -354.954 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.360 local terms energy: -129.375286 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 21.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -454.985141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.985141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974150 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.111 local terms energy: -126.879133 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 24.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -535.933401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519834 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -158.409 Base-Backbone interact. energy: -1.710 local terms energy: -159.044047 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 23.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -528.846540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013975 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.018 local terms energy: -157.692412 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 22.167 (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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -508.065257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403307 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.002 local terms energy: -148.333831 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 19.338 (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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -509.787973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.787973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.293723 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.107 local terms energy: -162.037589 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 19.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -500.826017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.826017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408405 (E_RNA) where: Base-Base interactions energy: -366.311 where: short stacking energy: -146.320 Base-Backbone interact. energy: 0.437 local terms energy: -158.534230 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 23.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -486.919666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.919666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.379789 (E_RNA) where: Base-Base interactions energy: -358.201 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.682 local terms energy: -148.497253 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 20.460 (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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -471.635559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539385 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.091 local terms energy: -142.056689 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 20.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -476.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867357 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.556 local terms energy: -145.496172 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 21.442 (S_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: 28 Temperature: 1.300000 Total energy: -464.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.035665 (E_RNA) where: Base-Base interactions energy: -350.834 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.212 local terms energy: -130.989281 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 17.865 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -459.541695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.541695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.412898 (E_RNA) where: Base-Base interactions energy: -347.521 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.220 local terms energy: -132.671636 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 20.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -528.886157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.886157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286228 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.224 local terms energy: -154.968654 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 20.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -523.535389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.535389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548950 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.408 local terms energy: -164.285917 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 21.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -508.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870020 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -152.642 Base-Backbone interact. energy: 0.591 local terms energy: -146.954717 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 23.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -510.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195238 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.301 local terms energy: -151.468400 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 22.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -489.164011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.164011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864361 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -150.226 Base-Backbone interact. energy: 0.850 local terms energy: -135.292426 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 17.700 (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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -480.086937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.481635 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.731 local terms energy: -134.495025 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 20.395 (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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -476.440814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.319667 (E_RNA) where: Base-Base interactions energy: -351.509 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.053 local terms energy: -146.757360 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 21.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -479.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180366 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.004 local terms energy: -146.012674 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 22.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -463.503273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.694807 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.165 local terms energy: -141.203316 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 20.192 (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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -457.067777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.067777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.198021 (E_RNA) where: Base-Base interactions energy: -345.694 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.058 local terms energy: -133.445892 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 22.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -530.374644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559443 (E_RNA) where: Base-Base interactions energy: -400.126 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.790 local terms energy: -150.643527 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 21.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -524.806446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481739 (E_RNA) where: Base-Base interactions energy: -385.865 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.672 local terms energy: -159.944294 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 21.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -506.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.738983 (E_RNA) where: Base-Base interactions energy: -369.106 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.114 local terms energy: -157.518737 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 20.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -496.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006553 (E_RNA) where: Base-Base interactions energy: -361.693 where: short stacking energy: -146.391 Base-Backbone interact. energy: -2.042 local terms energy: -152.271524 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 19.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -484.952275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.952275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350177 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -134.563 Base-Backbone interact. energy: -0.085 local terms energy: -147.247305 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 22.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -478.649490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.649490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.685292 (E_RNA) where: Base-Base interactions energy: -361.997 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.271 local terms energy: -135.417571 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 19.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -478.267539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.267539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206667 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.019 local terms energy: -136.695870 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 16.939 (S_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: 30 Temperature: 1.250000 Total energy: -467.360043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.360043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976921 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -134.090 Base-Backbone interact. energy: -1.560 local terms energy: -144.796789 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 22.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -458.091969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.091969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.198388 (E_RNA) where: Base-Base interactions energy: -348.996 where: short stacking energy: -137.231 Base-Backbone interact. energy: 0.828 local terms energy: -131.030208 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -458.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776895 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.097 local terms energy: -135.870476 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 21.295 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -526.639236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.639236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198254 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.050 local terms energy: -150.629379 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 21.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -522.114339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.114339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323905 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.808 local terms energy: -164.059450 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 21.210 (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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -510.639984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.639984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123368 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.971 local terms energy: -148.838378 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 20.483 (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: 31 Temperature: 1.050000 Total energy: -506.778157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295326 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.511 local terms energy: -155.021148 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 24.517 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189945 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.059 local terms energy: -152.922407 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 20.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -485.938065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164000 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.014 local terms energy: -134.827670 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 20.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -471.173812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.173812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157230 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.008 local terms energy: -151.002087 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -476.635770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.142273 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.475 local terms energy: -139.265607 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 20.507 (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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -457.011736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.011736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294750 (E_RNA) where: Base-Base interactions energy: -342.044 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.199 local terms energy: -136.051577 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 21.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -458.911426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.911426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737706 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.010 local terms energy: -126.689400 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 18.826 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -526.974967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776100 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.785 local terms energy: -156.788402 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 20.801 (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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -531.092799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.092799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271638 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.333 local terms energy: -150.879283 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 21.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -507.118057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.163855 (E_RNA) where: Base-Base interactions energy: -370.788 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.145 local terms energy: -155.230192 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 19.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -504.740487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211691 (E_RNA) where: Base-Base interactions energy: -377.081 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.511 local terms energy: -149.619709 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 22.471 (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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -503.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899136 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.402 local terms energy: -155.379935 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 18.756 (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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -494.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789250 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.269 local terms energy: -149.403975 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 20.172 (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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.816896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.176096 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.051 local terms energy: -154.715432 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 19.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -475.577313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.577313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.138049 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.065 local terms energy: -135.283318 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 23.561 (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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -472.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.443439 (E_RNA) where: Base-Base interactions energy: -358.416 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.267 local terms energy: -133.760196 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 19.632 (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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -460.542932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.087834 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.076 local terms energy: -123.111322 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 21.545 (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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -524.706711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736384 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.014 local terms energy: -161.968468 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 21.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -538.948606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986402 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.099 local terms energy: -147.705155 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 18.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -517.414981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.414981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.028596 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.005 local terms energy: -151.493925 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 18.614 (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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -503.418213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550364 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.520 local terms energy: -150.008452 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -505.482636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183504 (E_RNA) where: Base-Base interactions energy: -379.128 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.056 local terms energy: -145.000265 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 18.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -485.302724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.302724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.926758 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.006 local terms energy: -139.457306 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 19.624 (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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -477.702106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315968 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.233 local terms energy: -138.206250 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 22.614 (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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -480.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094009 (E_RNA) where: Base-Base interactions energy: -355.161 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.385 local terms energy: -147.548421 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 22.876 (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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -475.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887144 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.007 local terms energy: -129.653088 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 18.455 (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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -443.376437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.911138 (E_RNA) where: Base-Base interactions energy: -330.374 where: short stacking energy: -130.084 Base-Backbone interact. energy: -0.400 local terms energy: -132.137606 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 19.535 (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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -538.181484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266427 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.066 local terms energy: -157.101633 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 22.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -542.717779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093258 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.124 local terms energy: -154.989744 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 21.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -508.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030068 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.229 local terms energy: -158.051929 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 23.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -503.851990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.263921 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.011 local terms energy: -156.028125 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 20.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -492.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.249640 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.083 local terms energy: -145.861018 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 17.887 (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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -484.532824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.184067 (E_RNA) where: Base-Base interactions energy: -362.898 where: short stacking energy: -141.548 Base-Backbone interact. energy: 0.870 local terms energy: -147.156188 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 24.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -472.224954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.960878 (E_RNA) where: Base-Base interactions energy: -346.335 where: short stacking energy: -134.859 Base-Backbone interact. energy: 1.150 local terms energy: -148.775647 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 21.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -472.204255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.204255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.784380 (E_RNA) where: Base-Base interactions energy: -351.236 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.004 local terms energy: -142.543770 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 21.580 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -459.950626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.950626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.122832 (E_RNA) where: Base-Base interactions energy: -342.478 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.153 local terms energy: -141.492273 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 24.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -438.659868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.659868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.653578 (E_RNA) where: Base-Base interactions energy: -329.157 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.237 local terms energy: -132.259468 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 22.994 (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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -534.327590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.434905 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.011 local terms energy: -149.298763 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 23.107 (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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -514.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.120629 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.008 local terms energy: -160.895361 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -516.570220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.570220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282323 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.267 local terms energy: -144.394029 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 20.712 (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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -494.726240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.447397 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.190 local terms energy: -143.489729 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 19.721 (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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -494.072004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.072004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324938 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.345 local terms energy: -138.411473 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 18.253 (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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -479.598748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.805419 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.493 local terms energy: -136.542967 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 21.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -474.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.504756 (E_RNA) where: Base-Base interactions energy: -346.421 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.077 local terms energy: -146.006308 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 18.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -465.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471858 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -136.934 Base-Backbone interact. energy: 0.044 local terms energy: -139.959546 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 24.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -463.540276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.540276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.162839 (E_RNA) where: Base-Base interactions energy: -336.976 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.375 local terms energy: -145.812011 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 19.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -443.347767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.347767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.678381 (E_RNA) where: Base-Base interactions energy: -333.852 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.021 local terms energy: -128.805416 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 19.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -516.294419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452702 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.017 local terms energy: -155.881958 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 20.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -524.263595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.263595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290682 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.128 local terms energy: -144.090637 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 21.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -533.927825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.927825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137232 (E_RNA) where: Base-Base interactions energy: -397.642 where: short stacking energy: -159.289 Base-Backbone interact. energy: 0.884 local terms energy: -159.378612 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 22.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -506.655141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.655141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.910504 (E_RNA) where: Base-Base interactions energy: -371.233 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.297 local terms energy: -156.380844 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 21.255 (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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -493.995517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.995517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.646523 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.000 local terms energy: -146.120894 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 18.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -486.647918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044359 (E_RNA) where: Base-Base interactions energy: -359.758 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.028 local terms energy: -147.257903 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 20.396 (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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -476.915084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.915084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.139725 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -138.638 Base-Backbone interact. energy: -0.104 local terms energy: -146.922387 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 22.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -485.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246646 (E_RNA) where: Base-Base interactions energy: -359.630 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.659 local terms energy: -144.957381 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 19.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -473.194534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.194534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604870 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.696 local terms energy: -147.706371 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. 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: -443.360939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.360939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.738663 (E_RNA) where: Base-Base interactions energy: -334.770 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.195 local terms energy: -126.773674 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 18.378 (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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -513.601592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.970508 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.097 local terms energy: -161.489992 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 20.369 (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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -529.603065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583368 (E_RNA) where: Base-Base interactions energy: -396.903 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.278 local terms energy: -154.401943 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 21.980 (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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -511.525506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286095 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.298 local terms energy: -153.594974 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 21.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -501.055733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904337 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.022 local terms energy: -154.288566 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 19.849 (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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -499.871638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.334436 (E_RNA) where: Base-Base interactions energy: -371.830 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.523 local terms energy: -149.982014 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 22.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -479.364136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.364136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.345061 (E_RNA) where: Base-Base interactions energy: -354.937 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.678 local terms energy: -144.729660 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 20.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -477.559783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.559783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.788579 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.012 local terms energy: -138.326027 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 21.229 (S_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: 37 Temperature: 1.250000 Total energy: -479.101667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.869979 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.026 local terms energy: -146.929848 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 17.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -468.901025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.901025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.664412 (E_RNA) where: Base-Base interactions energy: -344.664 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.504 local terms energy: -142.496485 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 18.763 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -439.662459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.662459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.183173 (E_RNA) where: Base-Base interactions energy: -324.656 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.114 local terms energy: -135.412789 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 20.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -535.292070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.292070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845833 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.049 local terms energy: -158.820513 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 24.554 (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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -518.594886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.191386 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.020 local terms energy: -150.237396 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 18.596 (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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -503.520514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.520514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.375082 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.006 local terms energy: -152.949509 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 18.855 (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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -510.509846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.509846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269043 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.007 local terms energy: -151.850995 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 17.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -497.719492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579000 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.004 local terms energy: -141.849083 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 17.860 (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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -491.777590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.158622 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.057 local terms energy: -143.861767 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 22.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -479.988545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.988545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.694859 (E_RNA) where: Base-Base interactions energy: -362.358 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.001 local terms energy: -137.335299 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 19.706 (S_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: -466.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.093089 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.120 local terms energy: -129.110563 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 21.556 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -460.098961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.098961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.443588 (E_RNA) where: Base-Base interactions energy: -346.219 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.046 local terms energy: -132.178779 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 18.345 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -449.188060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.188060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.905758 (E_RNA) where: Base-Base interactions energy: -342.659 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.001 local terms energy: -128.245078 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 21.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -531.309607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819909 (E_RNA) where: Base-Base interactions energy: -388.821 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.001 local terms energy: -163.997876 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 21.510 (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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -517.775587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438705 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.054 local terms energy: -154.843868 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 19.663 (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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -508.679944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.679944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.515209 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.428 local terms energy: -154.095647 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 19.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -503.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667324 (E_RNA) where: Base-Base interactions energy: -364.342 where: short stacking energy: -147.765 Base-Backbone interact. energy: -1.314 local terms energy: -157.011247 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. 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: -488.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.226869 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.006 local terms energy: -152.443869 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 21.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -493.184896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.320266 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.582 local terms energy: -147.317844 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 21.135 (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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -476.936929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.936929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523772 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.559 local terms energy: -135.902419 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 20.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -469.396829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617686 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.186 local terms energy: -144.282425 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 19.221 (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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -464.408056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.408056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.466356 (E_RNA) where: Base-Base interactions energy: -350.444 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.716 local terms energy: -133.306382 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 20.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -465.129056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.129056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.411599 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.085 local terms energy: -135.123189 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 20.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -538.029115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913582 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.057 local terms energy: -161.502217 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 18.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -518.620743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882902 (E_RNA) where: Base-Base interactions energy: -375.053 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.003 local terms energy: -161.826422 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 18.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -509.821764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.821764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.153890 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -146.316 Base-Backbone interact. energy: 0.647 local terms energy: -162.534700 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 17.332 (S_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: 40 Temperature: 1.050000 Total energy: -509.150563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.207229 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.038 local terms energy: -146.364382 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 20.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -496.497444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.364520 (E_RNA) where: Base-Base interactions energy: -373.560 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.464 local terms energy: -143.340097 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 20.867 (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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -485.173128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.173128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.214332 (E_RNA) where: Base-Base interactions energy: -353.973 where: short stacking energy: -143.429 Base-Backbone interact. energy: -1.340 local terms energy: -150.901591 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 21.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -479.827918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.827918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.126959 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.054 local terms energy: -140.754683 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 20.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -472.895185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881174 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -141.999 Base-Backbone interact. energy: 1.836 local terms energy: -135.432490 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 19.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -453.466104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.442941 (E_RNA) where: Base-Base interactions energy: -340.052 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.098 local terms energy: -134.292818 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 20.977 (S_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: 40 Temperature: 1.350000 Total energy: -435.763106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.763106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243809 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.104 local terms energy: -138.689319 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 21.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -538.405862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564290 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.054 local terms energy: -157.493956 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 21.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -515.606311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526818 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.310 local terms energy: -152.319564 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 18.921 (S_DIST_RNA) chem. 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: -510.592936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168113 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -152.968 Base-Backbone interact. energy: -1.768 local terms energy: -158.508596 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 22.575 (S_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: 41 Temperature: 1.050000 Total energy: -512.366017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.066769 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.330 local terms energy: -154.078715 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 18.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -490.687939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.698251 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.121 local terms energy: -133.631598 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -490.993082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304177 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -139.555 Base-Backbone interact. energy: -0.125 local terms energy: -144.472285 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 23.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -456.168233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.168233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.177008 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.257 local terms energy: -135.065261 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 25.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -461.782793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.782793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.346069 (E_RNA) where: Base-Base interactions energy: -354.602 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.079 local terms energy: -129.665504 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 22.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -450.151092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.241146 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.180 local terms energy: -141.658065 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 20.090 (S_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: 41 Temperature: 1.350000 Total energy: -448.383290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.383290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.852777 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -135.934 Base-Backbone interact. energy: -1.535 local terms energy: -135.202763 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 22.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -537.066086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385932 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.075 local terms energy: -155.359868 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 21.320 (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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -527.490144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591406 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.236 local terms energy: -159.842671 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 19.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -509.351119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.351119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.396818 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.510 local terms energy: -144.606176 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 19.046 (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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -507.754487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.508276 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.267 local terms energy: -140.411600 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 20.754 (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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.224192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.557408 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.256 local terms energy: -148.775630 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 22.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -481.169416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300899 (E_RNA) where: Base-Base interactions energy: -368.061 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.034 local terms energy: -137.206595 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 24.131 (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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -477.909205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.079248 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.002 local terms energy: -133.976596 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 22.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -469.783847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.783847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887004 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.748 local terms energy: -131.350340 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 24.103 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -457.534468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.163497 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.094 local terms energy: -132.970617 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 18.629 (S_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: -435.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.430514 (E_RNA) where: Base-Base interactions energy: -339.612 where: short stacking energy: -129.751 Base-Backbone interact. energy: 0.585 local terms energy: -119.403277 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 23.307 (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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -540.052311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.132065 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.023 local terms energy: -158.861080 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 21.080 (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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -520.570591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.570591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370723 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -152.644 Base-Backbone interact. energy: 1.126 local terms energy: -158.913755 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 17.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -508.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714661 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.222 local terms energy: -156.201508 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 20.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -510.685737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.123635 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.057 local terms energy: -158.197044 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 20.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -497.034237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.034237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929423 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.045 local terms energy: -133.333098 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 20.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -480.957527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683183 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.576 local terms energy: -143.738906 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 18.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -466.314210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.314210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.607258 (E_RNA) where: Base-Base interactions energy: -355.943 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.071 local terms energy: -130.593586 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 20.293 (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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -482.454672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.454672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442405 (E_RNA) where: Base-Base interactions energy: -355.621 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.017 local terms energy: -144.804016 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 17.988 (S_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: 43 Temperature: 1.300000 Total energy: -462.617401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.617401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889932 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.091 local terms energy: -119.781560 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -6.105 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 19.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -452.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.585512 (E_RNA) where: Base-Base interactions energy: -343.266 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.052 local terms energy: -128.267648 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 19.313 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -523.704174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985770 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.003 local terms energy: -156.661322 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 20.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -537.354192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848040 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.060 local terms energy: -157.836363 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 22.494 (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: 44 Temperature: 1.000000 Total energy: -510.630557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.023346 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.003 local terms energy: -149.971601 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 22.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -499.194924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.127534 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.244 local terms energy: -161.405288 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 19.933 (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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -513.221287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261915 (E_RNA) where: Base-Base interactions energy: -383.960 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.008 local terms energy: -149.293528 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 20.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -477.489582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.489582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168135 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -133.425 Base-Backbone interact. energy: 0.081 local terms energy: -147.726986 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 26.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -477.773514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.773514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.826736 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.065 local terms energy: -126.642440 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 20.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -465.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333166 (E_RNA) where: Base-Base interactions energy: -350.208 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.003 local terms energy: -134.122496 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -468.202741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830268 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.002 local terms energy: -145.782037 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 21.628 (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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -449.045344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.045344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965009 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.003 local terms energy: -133.894250 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 19.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -539.070182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.070182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142272 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.033 local terms energy: -163.685997 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 22.072 (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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -525.814196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290289 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.350 local terms energy: -156.106749 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 20.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -521.998735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.998735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808433 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.017 local terms energy: -152.135284 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 19.810 (S_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: 45 Temperature: 1.050000 Total energy: -493.909645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.909645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.690991 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.026 local terms energy: -156.701360 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 21.781 (S_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: 45 Temperature: 1.100000 Total energy: -491.556428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.556428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.985189 (E_RNA) where: Base-Base interactions energy: -362.447 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.014 local terms energy: -148.523758 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -478.953566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909498 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.134 local terms energy: -147.219526 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 23.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -485.383345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.383345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477310 (E_RNA) where: Base-Base interactions energy: -356.062 where: short stacking energy: -140.284 Base-Backbone interact. energy: -1.302 local terms energy: -145.113278 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 17.094 (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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -459.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127673 (E_RNA) where: Base-Base interactions energy: -343.922 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.183 local terms energy: -137.022394 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 21.672 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -456.348035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.348035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524654 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.644 local terms energy: -130.167464 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 18.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -443.675403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.675403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991989 (E_RNA) where: Base-Base interactions energy: -334.864 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.848 local terms energy: -128.279848 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 20.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -529.626215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.626215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684232 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.581 local terms energy: -158.286483 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 22.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -524.869242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695296 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.007 local terms energy: -156.200536 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 18.826 (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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -516.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.973598 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.110 local terms energy: -154.423488 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 21.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -488.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.976334 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -134.613 Base-Backbone interact. energy: 0.126 local terms energy: -136.599282 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 20.599 (S_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: 46 Temperature: 1.100000 Total energy: -493.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884493 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.054 local terms energy: -145.934172 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 22.558 (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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -487.204565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.204565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.745248 (E_RNA) where: Base-Base interactions energy: -369.189 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.654 local terms energy: -138.901836 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 21.541 (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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -481.644381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.644381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.480325 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -155.040 Base-Backbone interact. energy: 2.651 local terms energy: -135.203913 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 20.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -461.733281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032744 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.130 local terms energy: -137.455278 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 22.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -472.354309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.474292 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -142.364 Base-Backbone interact. energy: 0.177 local terms energy: -138.020820 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 20.120 (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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -458.004702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.757614 (E_RNA) where: Base-Base interactions energy: -353.655 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.011 local terms energy: -127.091998 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 22.753 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -525.568069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663602 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.205 local terms energy: -159.743019 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 21.096 (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: 47 Temperature: 0.950000 Total energy: -522.758919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.758919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786747 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.300 local terms energy: -151.115798 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 20.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -516.992363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.992363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205854 (E_RNA) where: Base-Base interactions energy: -387.659 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.015 local terms energy: -150.532467 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 21.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -485.809344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286009 (E_RNA) where: Base-Base interactions energy: -368.826 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.114 local terms energy: -138.346767 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 21.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -492.924821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.924821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141330 (E_RNA) where: Base-Base interactions energy: -364.106 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.156 local terms energy: -148.879271 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 20.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -479.369508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.369508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455847 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -144.276 Base-Backbone interact. energy: 0.420 local terms energy: -147.608039 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 21.086 (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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -484.440769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.440769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658435 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.024 local terms energy: -150.238611 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 19.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.999447 (E_RNA) where: Base-Base interactions energy: -356.559 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.274 local terms energy: -135.165891 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 24.368 (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: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -454.289344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484057 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.085 local terms energy: -137.093615 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 22.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -451.647101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.647101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.902817 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.024 local terms energy: -135.573702 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 22.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -530.073501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559937 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.087 local terms energy: -160.408986 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 18.486 (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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -522.502294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.502294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.831804 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.228 local terms energy: -171.308262 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 21.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -518.399842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.399842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181983 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -155.747 Base-Backbone interact. energy: -1.051 local terms energy: -164.909528 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 21.782 (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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -508.344530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024406 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.867 local terms energy: -154.006809 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 18.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -484.907388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.907388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976174 (E_RNA) where: Base-Base interactions energy: -366.600 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.045 local terms energy: -138.330616 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 20.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -493.948492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.948492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.818436 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.005 local terms energy: -139.788273 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 19.870 (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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -484.402186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.840896 (E_RNA) where: Base-Base interactions energy: -361.936 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.079 local terms energy: -143.826053 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 21.439 (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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -464.692621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377579 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.037 local terms energy: -128.952757 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 21.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -470.759514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.759514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.077719 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.425 local terms energy: -135.630301 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 17.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -461.351625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.055247 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -132.441 Base-Backbone interact. energy: 0.707 local terms energy: -143.583069 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 16.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -543.661251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612458 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.481 local terms energy: -158.829751 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 22.951 (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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -533.157164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.161126 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.097 local terms energy: -169.003520 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 22.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -513.308298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971979 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -157.123 Base-Backbone interact. energy: 0.123 local terms energy: -150.706096 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 20.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -512.318600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.318600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364557 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -159.066 Base-Backbone interact. energy: 0.168 local terms energy: -152.454691 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 20.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -489.766779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579802 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.854 local terms energy: -143.047708 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 21.813 (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: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -500.131906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.131906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.010696 (E_RNA) where: Base-Base interactions energy: -371.636 where: short stacking energy: -145.111 Base-Backbone interact. energy: -2.082 local terms energy: -148.292822 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 21.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -476.598929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.598929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.472487 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.016 local terms energy: -138.751909 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 19.874 (S_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: 49 Temperature: 1.250000 Total energy: -464.762423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.428955 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.003 local terms energy: -140.888388 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 19.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -452.482179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.482179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.779983 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.907 local terms energy: -130.529892 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 20.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -469.652223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.652223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660756 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.908 local terms energy: -132.321204 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 19.009 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -532.334869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.334869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905642 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.086 local terms energy: -159.254515 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 22.571 (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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -534.735685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412561 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.614 local terms energy: -155.172379 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 18.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -510.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.008291 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.334 local terms energy: -145.883019 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 21.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -497.605875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.605875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166514 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -140.002 Base-Backbone interact. energy: -1.070 local terms energy: -162.410670 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 23.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -494.000225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334978 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -148.782 Base-Backbone interact. energy: -1.080 local terms energy: -151.622645 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 19.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -489.672121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.672121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069210 (E_RNA) where: Base-Base interactions energy: -361.728 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.817 local terms energy: -149.524541 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 22.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -477.318549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.952799 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.371 local terms energy: -133.314869 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 20.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -479.452875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.452875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.389855 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.016 local terms energy: -128.962508 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 21.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -463.347070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.911504 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.009 local terms energy: -136.059039 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 21.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -467.731273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.731273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864302 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -140.288 Base-Backbone interact. energy: -2.211 local terms energy: -140.969157 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 21.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -519.631825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.631825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647732 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.282 local terms energy: -154.418968 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 20.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -518.069046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837646 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.002 local terms energy: -156.222417 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -529.258613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026071 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.010 local terms energy: -161.198155 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 20.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -500.252328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.252328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385761 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.246 local terms energy: -146.346503 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 21.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -500.148888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186258 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.163 local terms energy: -155.031476 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 21.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -487.042731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.042731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685466 (E_RNA) where: Base-Base interactions energy: -358.888 where: short stacking energy: -145.105 Base-Backbone interact. energy: 1.895 local terms energy: -154.692372 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 24.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -487.416698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.414679 (E_RNA) where: Base-Base interactions energy: -367.017 where: short stacking energy: -148.083 Base-Backbone interact. energy: -1.757 local terms energy: -142.640374 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 23.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -479.711823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.711823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.923185 (E_RNA) where: Base-Base interactions energy: -364.362 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.108 local terms energy: -136.452723 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 21.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -460.185979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.185979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.936848 (E_RNA) where: Base-Base interactions energy: -341.706 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.063 local terms energy: -143.167826 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 24.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -460.576311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.576311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.999232 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.070 local terms energy: -127.227435 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 22.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -524.779314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.779314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424248 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.290 local terms energy: -153.123791 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -513.129845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577478 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.372 local terms energy: -159.195983 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 21.448 (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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -500.888986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383763 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -139.026 Base-Backbone interact. energy: 1.142 local terms energy: -143.834536 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 21.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -504.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020867 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.241 local terms energy: -144.687040 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 20.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -499.503527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209944 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.143 local terms energy: -146.583961 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 19.706 (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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -466.592855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.592855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.088611 (E_RNA) where: Base-Base interactions energy: -345.084 where: short stacking energy: -132.545 Base-Backbone interact. energy: -0.199 local terms energy: -141.805838 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 20.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -481.236014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.236014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243953 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.945 local terms energy: -129.693365 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 23.008 (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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -470.184834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.567012 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -147.089 Base-Backbone interact. energy: 1.080 local terms energy: -131.093969 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 25.382 (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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -457.069578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.297509 (E_RNA) where: Base-Base interactions energy: -344.917 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.022 local terms energy: -134.359058 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 22.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -454.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909365 (E_RNA) where: Base-Base interactions energy: -350.112 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.827 local terms energy: -129.970735 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 26.855 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -520.934498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.934498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.995894 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.002 local terms energy: -156.848603 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 19.061 (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: 53 Temperature: 0.950000 Total energy: -514.668939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.668939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527057 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.088 local terms energy: -162.000927 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 18.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -502.819242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.819242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.149088 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.063 local terms energy: -147.407241 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 20.330 (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: 53 Temperature: 1.050000 Total energy: -508.445692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.445692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.351541 (E_RNA) where: Base-Base interactions energy: -378.648 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.111 local terms energy: -152.592900 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 22.906 (S_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: -487.827058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.827058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.764697 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.084 local terms energy: -140.354572 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 20.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -483.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464355 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -146.419 Base-Backbone interact. energy: -1.312 local terms energy: -151.438315 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 22.713 (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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -465.218488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853062 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -130.209 Base-Backbone interact. energy: 0.204 local terms energy: -134.836845 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 18.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -465.470166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.470166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.405887 (E_RNA) where: Base-Base interactions energy: -344.485 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.010 local terms energy: -143.911627 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 22.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -468.298353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.298353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645173 (E_RNA) where: Base-Base interactions energy: -342.598 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.007 local terms energy: -151.040768 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 25.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -456.109962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.352047 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.004 local terms energy: -119.956071 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 20.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -538.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565563 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.048 local terms energy: -154.599397 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 21.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -514.802456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.802456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.962877 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.003 local terms energy: -158.191412 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 21.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -518.789678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383666 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.882 local terms energy: -159.787146 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 19.594 (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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -508.217181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.217181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.297604 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.785 local terms energy: -152.435588 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 19.080 (S_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: 54 Temperature: 1.100000 Total energy: -494.633505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.633505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312225 (E_RNA) where: Base-Base interactions energy: -364.873 where: short stacking energy: -144.095 Base-Backbone interact. energy: -1.989 local terms energy: -148.450043 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -478.021843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.021843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.291096 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.044 local terms energy: -140.670807 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 20.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -472.398247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.398247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648654 (E_RNA) where: Base-Base interactions energy: -350.864 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.006 local terms energy: -144.777995 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 23.250 (S_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: 54 Temperature: 1.250000 Total energy: -464.972494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.936035 (E_RNA) where: Base-Base interactions energy: -345.964 where: short stacking energy: -128.963 Base-Backbone interact. energy: -1.760 local terms energy: -139.212397 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 21.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -468.916053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.916053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.954860 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.051 local terms energy: -133.711670 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -441.233505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.233505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755808 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.019 local terms energy: -131.345537 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -527.108422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.263150 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.002 local terms energy: -152.467497 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 18.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -520.192873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035989 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.776 local terms energy: -161.558851 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 18.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -507.462574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.462574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530631 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.008 local terms energy: -153.313196 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 20.068 (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: 55 Temperature: 1.050000 Total energy: -499.912267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326740 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.751 local terms energy: -151.044408 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 20.414 (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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -508.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954240 (E_RNA) where: Base-Base interactions energy: -365.168 where: short stacking energy: -148.009 Base-Backbone interact. energy: -2.085 local terms energy: -162.701612 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -478.234841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.234841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733377 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -147.244 Base-Backbone interact. energy: 0.082 local terms energy: -137.940406 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 19.499 (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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -466.209761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.209761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104047 (E_RNA) where: Base-Base interactions energy: -343.518 where: short stacking energy: -137.509 Base-Backbone interact. energy: 0.428 local terms energy: -140.013499 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 16.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -469.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.344409 (E_RNA) where: Base-Base interactions energy: -350.200 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.557 local terms energy: -139.588077 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 21.123 (S_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: 55 Temperature: 1.300000 Total energy: -462.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.524215 (E_RNA) where: Base-Base interactions energy: -343.371 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.060 local terms energy: -136.093409 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 17.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -446.755827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.233868 (E_RNA) where: Base-Base interactions energy: -330.425 where: short stacking energy: -123.191 Base-Backbone interact. energy: -1.085 local terms energy: -136.723974 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 21.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -537.031671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452434 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.079 local terms energy: -155.091672 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 21.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -511.293965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.293965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632028 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.007 local terms energy: -151.680696 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 24.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -499.465744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.465744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369648 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.046 local terms energy: -143.960690 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -498.279472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472839 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.029 local terms energy: -145.344218 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 21.193 (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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -488.508441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.508441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687517 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.079 local terms energy: -147.431398 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 22.179 (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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -473.490824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.490824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769767 (E_RNA) where: Base-Base interactions energy: -353.219 where: short stacking energy: -143.690 Base-Backbone interact. energy: 1.898 local terms energy: -144.448866 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 22.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -469.211438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.211438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.886476 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.018 local terms energy: -146.006408 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 20.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -468.752798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886101 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -140.946 Base-Backbone interact. energy: -0.004 local terms energy: -137.450971 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 23.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -452.087806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.087806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.616320 (E_RNA) where: Base-Base interactions energy: -333.143 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.030 local terms energy: -134.444010 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 15.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -462.717840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.311993 (E_RNA) where: Base-Base interactions energy: -349.466 where: short stacking energy: -139.559 Base-Backbone interact. energy: -0.329 local terms energy: -131.516771 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 18.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -527.972998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.972998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652143 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.213 local terms energy: -150.784989 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 21.679 (S_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: 57 Temperature: 0.950000 Total energy: -515.855643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832323 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -154.701 Base-Backbone interact. energy: -2.477 local terms energy: -155.165203 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 20.977 (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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -509.195593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.270475 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.928 local terms energy: -149.350557 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 19.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -506.705556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.705556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.221217 (E_RNA) where: Base-Base interactions energy: -367.898 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.001 local terms energy: -157.322067 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 18.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -486.401050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.401050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766322 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.189 local terms energy: -137.001775 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 19.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -488.241743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.561392 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.325 local terms energy: -148.181161 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 22.320 (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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -461.762128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.762128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.753200 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -126.788 Base-Backbone interact. energy: 1.128 local terms energy: -136.323237 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 20.991 (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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -462.908266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.908266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.113983 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.045 local terms energy: -120.019971 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 22.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -450.365519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.365519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421413 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -135.563 Base-Backbone interact. energy: 1.046 local terms energy: -129.232443 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 22.056 (S_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: 57 Temperature: 1.350000 Total energy: -454.106546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.106546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.523156 (E_RNA) where: Base-Base interactions energy: -358.889 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.176 local terms energy: -115.457942 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 20.417 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -531.425905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576846 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.048 local terms energy: -154.761031 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 21.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -519.791790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583682 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.103 local terms energy: -154.615393 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 24.792 (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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -501.881005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.881005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966290 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -149.082 Base-Backbone interact. energy: 0.020 local terms energy: -144.679455 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 21.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -514.610248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.610248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.325482 (E_RNA) where: Base-Base interactions energy: -373.649 where: short stacking energy: -157.338 Base-Backbone interact. energy: -1.761 local terms energy: -160.915063 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -495.059488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.059488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.880607 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.323 local terms energy: -148.918312 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 21.821 (S_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: 58 Temperature: 1.150000 Total energy: -499.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336138 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.906 local terms energy: -142.477336 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 17.738 (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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -470.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.142187 (E_RNA) where: Base-Base interactions energy: -352.794 where: short stacking energy: -142.468 Base-Backbone interact. energy: 2.698 local terms energy: -138.045801 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 17.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -463.814683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.814683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.566923 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.662 local terms energy: -140.976762 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 21.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -457.381871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.381871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.162578 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.011 local terms energy: -127.116215 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 21.781 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -446.635918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.635918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477438 (E_RNA) where: Base-Base interactions energy: -336.158 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.096 local terms energy: -132.222830 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 21.842 (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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -530.725027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084577 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.137 local terms energy: -152.043632 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 20.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -519.172641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.172641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.818584 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.006 local terms energy: -158.824135 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 19.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -506.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486504 (E_RNA) where: Base-Base interactions energy: -369.151 where: short stacking energy: -152.783 Base-Backbone interact. energy: -2.329 local terms energy: -157.006894 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 21.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -499.234509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.234509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511145 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -147.591 Base-Backbone interact. energy: -1.321 local terms energy: -154.037716 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 23.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -505.024551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.357103 (E_RNA) where: Base-Base interactions energy: -367.471 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.051 local terms energy: -157.834804 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 20.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -493.227758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.227758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404665 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -146.798 Base-Backbone interact. energy: -1.042 local terms energy: -150.921641 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 21.177 (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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -489.748029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.590864 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -149.164 Base-Backbone interact. energy: 0.009 local terms energy: -126.610163 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 18.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -472.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.272638 (E_RNA) where: Base-Base interactions energy: -350.823 where: short stacking energy: -140.241 Base-Backbone interact. energy: -0.216 local terms energy: -143.233628 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 21.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -457.423215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.647904 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.136 local terms energy: -137.274150 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 21.225 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -449.634056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.634056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796065 (E_RNA) where: Base-Base interactions energy: -337.365 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.598 local terms energy: -128.833224 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 17.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -532.684001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278240 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -159.511 Base-Backbone interact. energy: -1.826 local terms energy: -159.526149 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 21.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -517.137917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.137917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995307 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -152.328 Base-Backbone interact. energy: -2.026 local terms energy: -158.296113 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 19.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -503.864577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983843 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.720 local terms energy: -149.813409 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 23.119 (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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -506.796109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.808973 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.964 local terms energy: -151.221033 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 20.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -492.540156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943358 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -143.459 Base-Backbone interact. energy: -0.814 local terms energy: -149.913823 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 21.403 (S_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: 60 Temperature: 1.150000 Total energy: -490.736854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.736854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866623 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.334 local terms energy: -144.349181 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 21.130 (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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -489.643303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.643303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487277 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.004 local terms energy: -146.254507 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -468.081528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.412717 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.009 local terms energy: -131.110680 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 18.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -466.867560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.173918 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.026 local terms energy: -134.946252 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 19.306 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -442.441605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.441605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.800488 (E_RNA) where: Base-Base interactions energy: -326.099 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.483 local terms energy: -141.217780 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 25.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -530.346669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.346669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502593 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.359 local terms energy: -163.416090 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 18.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -513.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255374 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.911 local terms energy: -145.482443 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 21.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -502.866243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415460 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.887 local terms energy: -151.563223 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 21.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -496.136444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.136444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.649544 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.106 local terms energy: -146.642503 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 23.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -501.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.842764 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.012 local terms energy: -143.698690 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 17.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -491.799782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.316388 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.032 local terms energy: -136.178180 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 20.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -483.014716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.014716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.553188 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.125 local terms energy: -135.989105 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 20.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -481.273503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.101560 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.106 local terms energy: -146.786933 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 22.828 (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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -450.687908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.687908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.465743 (E_RNA) where: Base-Base interactions energy: -336.022 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.023 local terms energy: -133.420677 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 18.778 (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: 61 Temperature: 1.350000 Total energy: -476.739343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.739343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662428 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.038 local terms energy: -143.930347 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 19.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -521.926461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.926461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.863756 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.133 local terms energy: -158.082783 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 21.937 (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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -517.222804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.222804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852672 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.780 local terms energy: -156.005760 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 21.630 (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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -505.018078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.018078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.583698 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.003 local terms energy: -154.214483 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 23.566 (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: 62 Temperature: 1.050000 Total energy: -505.575825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.575825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.878060 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.096 local terms energy: -154.167351 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 19.302 (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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -503.866430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976041 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.516 local terms energy: -147.059754 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 19.110 (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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -475.822049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.822049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842005 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -134.353 Base-Backbone interact. energy: 2.303 local terms energy: -146.449138 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 21.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -485.159069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.159069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887848 (E_RNA) where: Base-Base interactions energy: -368.200 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.139 local terms energy: -136.548866 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 19.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -480.071218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433224 (E_RNA) where: Base-Base interactions energy: -352.262 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.046 local terms energy: -146.125409 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 18.362 (S_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: 62 Temperature: 1.300000 Total energy: -467.622560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.083359 (E_RNA) where: Base-Base interactions energy: -354.256 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.006 local terms energy: -131.821319 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 18.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -445.112218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306968 (E_RNA) where: Base-Base interactions energy: -340.719 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.112 local terms energy: -126.476126 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 22.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -525.669116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070157 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.029 local terms energy: -165.195803 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 21.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -513.793910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.836786 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.325 local terms energy: -160.889318 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 21.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -513.624596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.624596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735367 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -152.826 Base-Backbone interact. energy: -1.375 local terms energy: -155.239647 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 20.111 (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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -491.385976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.385976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293075 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.537 local terms energy: -147.830008 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 26.907 (S_DIST_RNA) chem. 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: -492.999478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.999478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578611 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -144.717 Base-Backbone interact. energy: -1.981 local terms energy: -141.139017 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 24.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -496.141105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.813991 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.002 local terms energy: -139.007591 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 19.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -479.193356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.193356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.751086 (E_RNA) where: Base-Base interactions energy: -348.651 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.010 local terms energy: -150.090130 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 19.558 (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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -462.065649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.065649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.492534 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -123.516 Base-Backbone interact. energy: 0.036 local terms energy: -134.384191 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 19.427 (S_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: 63 Temperature: 1.300000 Total energy: -462.637314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.339374 (E_RNA) where: Base-Base interactions energy: -345.604 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.002 local terms energy: -140.732446 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 23.702 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -449.820943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.820943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.328610 (E_RNA) where: Base-Base interactions energy: -331.104 where: short stacking energy: -125.265 Base-Backbone interact. energy: 0.941 local terms energy: -136.165835 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 16.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -515.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971224 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.029 local terms energy: -158.924668 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 20.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -513.125715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586209 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.222 local terms energy: -157.524032 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 17.460 (S_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: 64 Temperature: 1.000000 Total energy: -507.723110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.233500 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.002 local terms energy: -148.406685 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 21.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -520.021378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019282 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.217 local terms energy: -154.520436 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 18.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -507.793117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085562 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.009 local terms energy: -151.224356 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 23.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -476.587561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802330 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.405 local terms energy: -144.188393 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 23.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -485.013753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537669 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.097 local terms energy: -151.177452 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 21.524 (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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -460.188860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.188860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.618670 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.094 local terms energy: -134.024699 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 17.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -455.774925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.774925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.587398 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.374 local terms energy: -132.960696 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 19.812 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -452.534742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.534742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.719271 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.753 local terms energy: -137.929585 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 23.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -517.096744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502373 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.064 local terms energy: -150.487554 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 20.406 (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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -514.528325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.528325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.384146 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.012 local terms energy: -151.839836 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 18.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -516.593228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.593228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399251 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.028 local terms energy: -156.259700 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 20.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -491.106373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.106373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.654983 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.003 local terms energy: -150.863128 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 21.549 (S_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: 65 Temperature: 1.100000 Total energy: -491.214698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.214698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440113 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.071 local terms energy: -146.186986 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 20.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -494.720129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.720129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.850250 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.487 local terms energy: -150.030506 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 23.130 (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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -483.972169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530783 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.020 local terms energy: -141.193946 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 23.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -465.188057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.188057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.474985 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.013 local terms energy: -142.302766 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 23.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -460.671851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.671851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.638847 (E_RNA) where: Base-Base interactions energy: -349.581 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.010 local terms energy: -132.047622 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 20.967 (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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -453.279067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.279067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.134978 (E_RNA) where: Base-Base interactions energy: -322.996 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.639 local terms energy: -147.500114 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 17.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -521.013015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393235 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.883 local terms energy: -155.988333 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 23.380 (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: 66 Temperature: 0.950000 Total energy: -513.522332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.691109 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.389 local terms energy: -158.353995 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 21.169 (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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -514.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168510 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.009 local terms energy: -153.460773 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 20.855 (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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -494.148558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875172 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.489 local terms energy: -158.865220 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 19.727 (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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -490.659705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.659705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586929 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.092 local terms energy: -147.421847 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 19.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -492.362396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465347 (E_RNA) where: Base-Base interactions energy: -362.829 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.659 local terms energy: -150.977603 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 22.103 (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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -475.711740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.711740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594620 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -135.149 Base-Backbone interact. energy: -1.147 local terms energy: -137.783488 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 20.883 (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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -460.032381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.032381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.735100 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.096 local terms energy: -139.612873 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 23.703 (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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -461.090181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.090181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443871 (E_RNA) where: Base-Base interactions energy: -345.471 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.007 local terms energy: -135.965509 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 20.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -441.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191303 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.161 local terms energy: -137.762644 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 25.532 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -522.214321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071721 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -160.577 Base-Backbone interact. energy: -1.671 local terms energy: -158.878931 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 21.857 (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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -514.387703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.387703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.714651 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.494 local terms energy: -154.103004 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 20.327 (S_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: 67 Temperature: 1.000000 Total energy: -506.302738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.302738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.583604 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.156 local terms energy: -148.034221 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 22.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -502.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901922 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -142.633 Base-Backbone interact. energy: -1.118 local terms energy: -160.197908 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 23.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -484.545257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158726 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.002 local terms energy: -142.140343 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 19.613 (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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -485.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423459 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.355 local terms energy: -148.464018 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 19.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -469.148556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.148556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777159 (E_RNA) where: Base-Base interactions energy: -351.146 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.419 local terms energy: -140.211719 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 22.629 (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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -475.031621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.031621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.006401 (E_RNA) where: Base-Base interactions energy: -346.213 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.484 local terms energy: -150.309144 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 21.975 (S_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: 67 Temperature: 1.300000 Total energy: -466.675354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.675354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.550285 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -138.527 Base-Backbone interact. energy: -1.093 local terms energy: -128.906738 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 18.875 (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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -425.229092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.229092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.023821 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.327 local terms energy: -145.845428 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 17.795 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -527.986226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453502 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.687 local terms energy: -157.465232 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 17.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -514.894869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.894869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642785 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.398 local terms energy: -158.041791 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 22.748 (S_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: 68 Temperature: 1.000000 Total energy: -516.780149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980910 (E_RNA) where: Base-Base interactions energy: -381.147 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.205 local terms energy: -156.629234 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 21.201 (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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -508.809997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.809997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033366 (E_RNA) where: Base-Base interactions energy: -367.687 where: short stacking energy: -152.299 Base-Backbone interact. energy: -1.681 local terms energy: -159.665615 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 20.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -493.016087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317312 (E_RNA) where: Base-Base interactions energy: -351.572 where: short stacking energy: -133.684 Base-Backbone interact. energy: 0.963 local terms energy: -160.707688 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 18.301 (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: 68 Temperature: 1.150000 Total energy: -492.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.483925 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.003 local terms energy: -152.101922 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 19.131 (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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -489.877758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.877758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052511 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.004 local terms energy: -141.813728 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 16.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -464.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.444757 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -126.602 Base-Backbone interact. energy: -1.388 local terms energy: -141.013500 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 16.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -421.022772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.022772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.995865 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -116.225 Base-Backbone interact. energy: 0.061 local terms energy: -127.406817 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 18.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -455.493050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.493050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.112841 (E_RNA) where: Base-Base interactions energy: -335.152 where: short stacking energy: -140.438 Base-Backbone interact. energy: 2.456 local terms energy: -143.416787 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 20.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -542.496879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870105 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.021 local terms energy: -159.463896 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 19.373 (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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -521.859312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313516 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.036 local terms energy: -149.986304 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 19.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -500.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.287126 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.866 local terms energy: -154.905069 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 22.845 (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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -513.942292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.942292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830324 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -147.400 Base-Backbone interact. energy: -1.257 local terms energy: -159.245352 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 21.888 (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: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -499.552110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.552110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011578 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -147.060 Base-Backbone interact. energy: 0.416 local terms energy: -147.947527 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 22.459 (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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -484.851707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719800 (E_RNA) where: Base-Base interactions energy: -362.343 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.060 local terms energy: -142.316886 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 19.868 (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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -472.445664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.445664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530404 (E_RNA) where: Base-Base interactions energy: -348.810 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.036 local terms energy: -146.684213 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 23.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -479.605252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.605252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163007 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.015 local terms energy: -152.913124 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -478.569386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.569386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.796353 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.006 local terms energy: -129.218673 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 22.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -448.798008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.798008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.910565 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -133.482 Base-Backbone interact. energy: 0.030 local terms energy: -115.346785 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 22.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -530.736623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881142 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.063 local terms energy: -150.280207 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 18.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -524.216693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.730395 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.011 local terms energy: -147.700000 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 19.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -514.453754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.453754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751230 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.037 local terms energy: -142.318888 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 18.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -502.056666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.721225 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.006 local terms energy: -147.716481 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 16.665 (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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -502.426777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.426777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.041895 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.311 local terms energy: -149.020048 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 20.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -491.296122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.296122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.153345 (E_RNA) where: Base-Base interactions energy: -362.978 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.845 local terms energy: -149.330355 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 21.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -481.489489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.222723 (E_RNA) where: Base-Base interactions energy: -351.930 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.104 local terms energy: -152.188475 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 22.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -472.849921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.849921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051236 (E_RNA) where: Base-Base interactions energy: -347.437 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.442 local terms energy: -149.172171 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 24.201 (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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -459.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.766684 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.022 local terms energy: -132.136758 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 20.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -436.842185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.891903 (E_RNA) where: Base-Base interactions energy: -333.259 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.043 local terms energy: -123.589790 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 20.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -524.440472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.440472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711523 (E_RNA) where: Base-Base interactions energy: -388.326 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.098 local terms energy: -155.287587 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -523.586918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.586918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.878052 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.021 local terms energy: -151.805624 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 19.291 (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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -524.304087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917696 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.134 local terms energy: -156.037178 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 19.614 (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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -505.783386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.783386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937957 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.010 local terms energy: -162.035132 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 21.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -485.843954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.843954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699284 (E_RNA) where: Base-Base interactions energy: -360.254 where: short stacking energy: -144.833 Base-Backbone interact. energy: 0.129 local terms energy: -150.574483 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 24.855 (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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -479.353379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.695827 (E_RNA) where: Base-Base interactions energy: -354.558 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.003 local terms energy: -148.134703 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 23.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -469.806870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.054896 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -126.023 Base-Backbone interact. energy: 0.773 local terms energy: -151.172760 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 26.248 (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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -455.354238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.354238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.146079 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.394 local terms energy: -138.596492 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 18.792 (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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -467.568348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.004986 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -132.233 Base-Backbone interact. energy: 0.290 local terms energy: -136.822281 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 18.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -444.916291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.916291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488501 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.073 local terms energy: -131.555807 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 15.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -529.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298542 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.007 local terms energy: -160.411416 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 20.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -516.167199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.468676 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.137 local terms energy: -156.629028 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 19.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -528.240485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.240485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967385 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.278 local terms energy: -158.922730 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 19.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -497.521814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.521814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.824430 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.007 local terms energy: -149.804707 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 21.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -488.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872876 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.005 local terms energy: -147.261675 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 19.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -490.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349535 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.019 local terms energy: -145.996380 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 18.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -471.860188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.860188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.700229 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -142.014 Base-Backbone interact. energy: 0.796 local terms energy: -139.771786 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 22.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -484.480297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.480297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999377 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.498 local terms energy: -141.942643 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 20.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -442.389011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.389011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.829229 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.341 local terms energy: -121.487354 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 20.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -436.675090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.675090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444400 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -129.328 Base-Backbone interact. energy: -2.196 local terms energy: -134.305308 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 21.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -533.259714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.259714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053909 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.029 local terms energy: -157.115876 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 21.794 (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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -536.772881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.772881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.566657 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.036 local terms energy: -158.091873 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 18.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -504.851472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.194125 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.992 local terms energy: -146.903059 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 20.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -496.638804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881801 (E_RNA) where: Base-Base interactions energy: -370.066 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.006 local terms energy: -147.809016 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 21.243 (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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -493.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.337164 (E_RNA) where: Base-Base interactions energy: -366.027 where: short stacking energy: -143.043 Base-Backbone interact. energy: -1.131 local terms energy: -150.179340 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 23.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -494.557842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.212849 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.009 local terms energy: -135.778178 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 18.655 (S_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: 73 Temperature: 1.200000 Total energy: -486.039672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.039672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.894582 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.674 local terms energy: -141.965269 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 20.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -469.171912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.171912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.999661 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.622 local terms energy: -133.420349 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 18.828 (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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -462.628011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210802 (E_RNA) where: Base-Base interactions energy: -352.585 where: short stacking energy: -145.245 Base-Backbone interact. energy: 0.519 local terms energy: -132.144431 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 21.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -462.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.225210 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.380 local terms energy: -125.210691 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 20.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -538.084928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678766 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.015 local terms energy: -161.145668 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 20.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -530.492856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101281 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.006 local terms energy: -154.950494 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 23.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -501.197556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.197556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.131682 (E_RNA) where: Base-Base interactions energy: -370.781 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.064 local terms energy: -151.286544 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 20.934 (S_DIST_RNA) chem. 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: -517.008820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.008820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.936136 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.761 local terms energy: -159.857465 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 20.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -499.150484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.854607 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.005 local terms energy: -163.545656 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 22.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -489.412650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847115 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.007 local terms energy: -142.031932 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 20.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -470.907271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.907271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879325 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.386 local terms energy: -135.899503 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 16.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -457.782130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.782130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543302 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -139.167 Base-Backbone interact. energy: 1.325 local terms energy: -125.227582 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 22.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -452.002789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.585138 (E_RNA) where: Base-Base interactions energy: -336.640 where: short stacking energy: -138.084 Base-Backbone interact. energy: -0.566 local terms energy: -139.378756 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 24.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -448.116411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.116411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412538 (E_RNA) where: Base-Base interactions energy: -344.230 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.142 local terms energy: -127.040259 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 23.296 (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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -533.181069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.181069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711508 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.005 local terms energy: -170.132239 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 21.530 (S_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: 75 Temperature: 0.950000 Total energy: -529.497745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202799 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.173 local terms energy: -151.568825 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 19.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -510.778750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496730 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.132 local terms energy: -146.932457 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 23.718 (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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -504.970849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.970849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865342 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.040 local terms energy: -140.874242 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 19.894 (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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -493.794954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.794954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337698 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -138.890 Base-Backbone interact. energy: 0.316 local terms energy: -145.217959 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 18.543 (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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -482.582472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.582472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305881 (E_RNA) where: Base-Base interactions energy: -357.050 where: short stacking energy: -148.230 Base-Backbone interact. energy: -1.899 local terms energy: -145.357190 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 21.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -472.220514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179498 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.056 local terms energy: -140.120959 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 23.959 (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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -481.592071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.888449 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.693 local terms energy: -150.513289 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 20.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -452.846535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.846535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.614091 (E_RNA) where: Base-Base interactions energy: -339.002 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.207 local terms energy: -133.405122 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -436.577930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.577930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.308601 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -128.789 Base-Backbone interact. energy: 2.808 local terms energy: -135.210985 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 19.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -529.958314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157481 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.020 local terms energy: -154.422186 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -517.533198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.533198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697307 (E_RNA) where: Base-Base interactions energy: -376.893 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.907 local terms energy: -159.897069 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 20.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -506.183799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.183799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.077688 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.003 local terms energy: -155.527736 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 23.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -511.429490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.429490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111032 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.442 local terms energy: -161.409447 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 22.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -480.455892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.455892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608466 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.041 local terms energy: -135.911854 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 22.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -483.102241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.102241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745767 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.571 local terms energy: -149.018523 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 21.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -505.740006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.740006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534337 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.201 local terms energy: -153.825932 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 21.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -475.721400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.721400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212620 (E_RNA) where: Base-Base interactions energy: -348.847 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.133 local terms energy: -142.233468 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 15.491 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -464.732011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.732011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.385238 (E_RNA) where: Base-Base interactions energy: -347.158 where: short stacking energy: -140.583 Base-Backbone interact. energy: -0.522 local terms energy: -137.704843 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 20.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -474.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.729781 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -144.200 Base-Backbone interact. energy: -0.067 local terms energy: -145.462800 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 21.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -533.588571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.650130 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.003 local terms energy: -150.503984 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 22.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -525.345405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.345405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844986 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.005 local terms energy: -163.115971 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 18.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -517.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345859 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.062 local terms energy: -155.420727 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 21.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -496.933929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.933929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888410 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -144.681 Base-Backbone interact. energy: 0.892 local terms energy: -156.068391 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 25.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -502.506865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.506865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253632 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.008 local terms energy: -144.349185 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 18.747 (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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -492.787476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658698 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.003 local terms energy: -137.965805 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 20.871 (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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -492.224413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439394 (E_RNA) where: Base-Base interactions energy: -360.370 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.663 local terms energy: -152.406982 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 21.215 (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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -476.595598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183375 (E_RNA) where: Base-Base interactions energy: -359.621 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.321 local terms energy: -133.241536 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -470.394977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.394977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838332 (E_RNA) where: Base-Base interactions energy: -350.702 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.489 local terms energy: -137.647796 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 18.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -457.377256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.377256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586359 (E_RNA) where: Base-Base interactions energy: -341.084 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.593 local terms energy: -135.908723 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 20.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -529.149731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601824 (E_RNA) where: Base-Base interactions energy: -390.832 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.680 local terms energy: -160.090303 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 22.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -519.931386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.931386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.182499 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.003 local terms energy: -152.372314 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 20.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -513.126253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997931 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.982 local terms energy: -160.843190 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 21.872 (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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -510.274297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.274297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919734 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.708 local terms energy: -149.600693 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 22.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -497.344989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.344989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158325 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.288 local terms energy: -145.592214 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 23.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -504.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442283 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.516 local terms energy: -151.365355 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 21.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -488.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.034648 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.008 local terms energy: -157.347731 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 20.849 (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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -472.294606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.132545 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.029 local terms energy: -133.650732 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 21.838 (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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -459.571265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.571265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.246830 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.547 local terms energy: -135.663922 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 19.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -452.371057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.371057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.581466 (E_RNA) where: Base-Base interactions energy: -334.305 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.055 local terms energy: -139.222123 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 21.210 (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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -518.830402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585444 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.015 local terms energy: -157.650711 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 22.755 (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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -527.197798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.197798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669109 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.761 local terms energy: -164.091019 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 22.471 (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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -514.734599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.734599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.474083 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -153.123 Base-Backbone interact. energy: -1.303 local terms energy: -164.720245 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 23.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -507.307459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.684480 (E_RNA) where: Base-Base interactions energy: -384.888 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.019 local terms energy: -143.776847 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 21.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -496.298466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.298466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687658 (E_RNA) where: Base-Base interactions energy: -364.388 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.326 local terms energy: -153.973576 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 22.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -497.937216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972929 (E_RNA) where: Base-Base interactions energy: -380.756 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.139 local terms energy: -135.078282 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 18.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -481.869790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.869790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120032 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.007 local terms energy: -144.417139 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 21.250 (S_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: 79 Temperature: 1.250000 Total energy: -464.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.026490 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.219 local terms energy: -145.612663 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 19.727 (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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -467.317962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.317962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.506618 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.312 local terms energy: -139.726951 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 19.189 (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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -459.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.844253 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.315 local terms energy: -120.572193 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 20.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -525.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327582 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.005 local terms energy: -165.926114 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 23.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -507.248034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.248034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.955272 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.008 local terms energy: -152.640738 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 21.707 (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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -526.626112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.626112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.337877 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.013 local terms energy: -154.361183 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 21.712 (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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -501.332201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970972 (E_RNA) where: Base-Base interactions energy: -358.033 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.022 local terms energy: -159.915711 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 16.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -498.263611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.460782 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.243 local terms energy: -143.989802 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 23.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -489.816285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.816285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.734027 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.016 local terms energy: -143.377529 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 19.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -471.025615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.025615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.564294 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.157 local terms energy: -135.702970 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 19.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -467.127978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.127978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461815 (E_RNA) where: Base-Base interactions energy: -360.485 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.748 local terms energy: -129.229160 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 23.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -459.798543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.798543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027340 (E_RNA) where: Base-Base interactions energy: -332.911 where: short stacking energy: -128.659 Base-Backbone interact. energy: -1.186 local terms energy: -146.930367 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 21.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -455.106089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.106089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.106834 (E_RNA) where: Base-Base interactions energy: -345.811 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.042 local terms energy: -131.253639 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 22.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -522.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819757 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.008 local terms energy: -156.818136 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 19.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -514.124459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.899781 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.096 local terms energy: -148.666497 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 20.775 (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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -510.663083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917236 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -148.520 Base-Backbone interact. energy: 0.306 local terms energy: -159.406307 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 23.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -500.372728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.372728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379614 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.005 local terms energy: -163.654144 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 20.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -496.652756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671470 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -145.586 Base-Backbone interact. energy: -1.182 local terms energy: -154.391586 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 21.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -491.742486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.742486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484082 (E_RNA) where: Base-Base interactions energy: -376.775 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.196 local terms energy: -135.513215 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 20.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -487.889984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.889984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.894716 (E_RNA) where: Base-Base interactions energy: -359.158 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.031 local terms energy: -147.705463 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 19.005 (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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -456.797423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.797423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.718594 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.448 local terms energy: -129.805055 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 18.921 (S_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: 81 Temperature: 1.300000 Total energy: -468.589214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.318361 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.439 local terms energy: -134.859132 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 22.729 (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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -472.377806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.377806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.268846 (E_RNA) where: Base-Base interactions energy: -354.948 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.006 local terms energy: -137.314851 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 19.891 (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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -522.397011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.397011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067900 (E_RNA) where: Base-Base interactions energy: -380.319 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.165 local terms energy: -164.584668 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 22.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -513.026193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376692 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.141 local terms energy: -158.288862 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 20.350 (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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -509.555835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.555835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221908 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.026 local terms energy: -145.842523 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 19.666 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -501.552088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.012589 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.003 local terms energy: -155.724733 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 19.461 (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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -487.238192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.238192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.002046 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.017 local terms energy: -142.956934 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -497.049434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.049434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.045388 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.037 local terms energy: -144.610872 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -468.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736938 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -134.246 Base-Backbone interact. energy: 1.552 local terms energy: -128.732946 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 19.478 (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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -468.426447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.426447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.851508 (E_RNA) where: Base-Base interactions energy: -344.681 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.019 local terms energy: -144.151523 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 20.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -483.042689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.895386 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.144 local terms energy: -135.296762 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 21.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -434.468222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.468222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.477408 (E_RNA) where: Base-Base interactions energy: -310.600 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.025 local terms energy: -139.852610 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 16.009 (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: 83 Temperature: 0.900000 Total energy: -517.340185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.340185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400577 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.011 local terms energy: -159.982609 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 20.060 (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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -511.290935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525400 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.354 local terms energy: -150.456575 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 18.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -510.257703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513950 (E_RNA) where: Base-Base interactions energy: -374.172 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.235 local terms energy: -156.106502 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 20.256 (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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -496.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360045 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.013 local terms energy: -139.960087 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 21.866 (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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -496.697649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.697649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573589 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -142.555 Base-Backbone interact. energy: 3.752 local terms energy: -146.324848 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 21.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -476.723028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.723028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459570 (E_RNA) where: Base-Base interactions energy: -347.443 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.435 local terms energy: -144.581495 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 15.737 (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: 83 Temperature: 1.200000 Total energy: -493.377363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.015191 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.014 local terms energy: -144.482362 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 19.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -480.313169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.313169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.093219 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -137.483 Base-Backbone interact. energy: 1.014 local terms energy: -152.938775 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 23.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -464.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997316 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.285 local terms energy: -136.007317 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 20.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -453.502026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.502026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.193310 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.127 local terms energy: -128.059822 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 23.691 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -515.959532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767902 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.005 local terms energy: -160.799959 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 19.808 (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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -513.810517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146000 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.301 local terms energy: -148.476013 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 22.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -506.054975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492713 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.005 local terms energy: -148.020225 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 21.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -505.230333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.230333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755650 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -154.388 Base-Backbone interact. energy: -1.894 local terms energy: -147.133736 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 22.525 (S_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: -498.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429886 (E_RNA) where: Base-Base interactions energy: -370.203 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.397 local terms energy: -147.829835 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 20.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -486.192153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162703 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.019 local terms energy: -143.317028 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 21.971 (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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -482.375425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.375425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469578 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.023 local terms energy: -147.661850 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 22.094 (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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -455.368916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.368916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.334781 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -138.769 Base-Backbone interact. energy: -1.219 local terms energy: -135.946622 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 23.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -463.666344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.666344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997580 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.125 local terms energy: -130.897882 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 21.331 (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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -446.355188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.355188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.544881 (E_RNA) where: Base-Base interactions energy: -335.741 where: short stacking energy: -131.486 Base-Backbone interact. energy: 0.278 local terms energy: -134.081791 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 23.190 (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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -516.629847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300065 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.023 local terms energy: -149.070190 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 18.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -528.523682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.523682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337308 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -155.693 Base-Backbone interact. energy: 0.270 local terms energy: -164.625859 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 23.814 (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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -508.210547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206765 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.013 local terms energy: -148.610538 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 17.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -498.695799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.695799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471662 (E_RNA) where: Base-Base interactions energy: -366.663 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.856 local terms energy: -149.952802 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 18.776 (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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -494.455377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834864 (E_RNA) where: Base-Base interactions energy: -371.134 where: short stacking energy: -145.724 Base-Backbone interact. energy: -1.357 local terms energy: -147.344488 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 25.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -487.399600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.399600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.597730 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.137 local terms energy: -147.782364 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 21.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -473.201314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.201314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932730 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.132 local terms energy: -135.026988 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 20.731 (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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -472.455049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.455049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.949594 (E_RNA) where: Base-Base interactions energy: -352.253 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.039 local terms energy: -141.657198 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 21.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -473.322425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223784 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.254 local terms energy: -142.340333 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 21.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -445.695383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.695383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.939137 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.400 local terms energy: -127.850088 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 21.244 (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: 86 Temperature: 0.900000 Total energy: -527.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665351 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -158.693 Base-Backbone interact. energy: -1.971 local terms energy: -159.294642 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 20.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -511.716690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.535476 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.024 local terms energy: -163.124955 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 18.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -506.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817905 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.143 local terms energy: -154.647213 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 23.585 (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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -506.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109453 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.993 local terms energy: -148.013875 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 21.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -495.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.704877 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.906 local terms energy: -146.143343 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 20.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -481.896509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.896509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761894 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.119 local terms energy: -144.673193 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 18.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -485.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726289 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -138.282 Base-Backbone interact. energy: -0.163 local terms energy: -150.964582 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 22.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -481.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114142 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.082 local terms energy: -139.785249 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 18.185 (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: 86 Temperature: 1.300000 Total energy: -458.828855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.061095 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -135.910 Base-Backbone interact. energy: -1.604 local terms energy: -137.582285 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 30.232 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -464.399654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.399654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.319998 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -131.122 Base-Backbone interact. energy: -1.124 local terms energy: -136.865985 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 19.920 (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: 87 Temperature: 0.900000 Total energy: -529.378937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305640 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -156.154 Base-Backbone interact. energy: -1.340 local terms energy: -160.756743 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 22.927 (S_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: 87 Temperature: 0.950000 Total energy: -519.501144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.239711 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -158.405 Base-Backbone interact. energy: -1.182 local terms energy: -154.722193 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 22.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -505.369860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755655 (E_RNA) where: Base-Base interactions energy: -363.296 where: short stacking energy: -150.075 Base-Backbone interact. energy: 0.121 local terms energy: -161.580980 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -498.456704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110913 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.136 local terms energy: -154.731552 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 23.654 (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: 87 Temperature: 1.100000 Total energy: -498.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.183944 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -142.967 Base-Backbone interact. energy: -1.207 local terms energy: -154.585096 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 18.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -478.463798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.463798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694303 (E_RNA) where: Base-Base interactions energy: -353.452 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.006 local terms energy: -145.236009 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 20.231 (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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -479.647529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269482 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.655 local terms energy: -141.223630 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 20.622 (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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -467.510416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.510416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.251916 (E_RNA) where: Base-Base interactions energy: -344.907 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.231 local terms energy: -142.114351 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 19.742 (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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -454.931808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.931808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.037592 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.053 local terms energy: -118.473115 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -446.154175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.154175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.336735 (E_RNA) where: Base-Base interactions energy: -340.151 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.163 local terms energy: -125.022507 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 19.183 (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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -529.432260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.432260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225464 (E_RNA) where: Base-Base interactions energy: -383.484 where: short stacking energy: -157.466 Base-Backbone interact. energy: -1.340 local terms energy: -165.401072 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 20.793 (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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -523.076214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.076214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387748 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.947 local terms energy: -154.245319 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 21.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -511.121817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.797056 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.936 local terms energy: -150.790425 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 21.675 (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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -508.571104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.571104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.469582 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.260 local terms energy: -142.753072 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 19.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -489.878357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322688 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -149.226 Base-Backbone interact. energy: -1.043 local terms energy: -144.363823 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 21.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -481.538954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.538954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.203982 (E_RNA) where: Base-Base interactions energy: -357.080 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.272 local terms energy: -144.852598 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 20.665 (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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -467.420779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.420779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973474 (E_RNA) where: Base-Base interactions energy: -352.254 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.543 local terms energy: -138.176623 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 23.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -491.794510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.594154 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.991 local terms energy: -143.942240 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 23.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -474.708441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.708441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226608 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.081 local terms energy: -127.918305 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 17.518 (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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -450.042422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.042422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314587 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.030 local terms energy: -128.167520 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 19.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -525.935555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332087 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.005 local terms energy: -169.152505 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 19.397 (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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -512.941488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.388415 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.131 local terms energy: -157.385044 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 18.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -513.021286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.021286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723714 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -151.480 Base-Backbone interact. energy: 0.309 local terms energy: -152.495786 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 22.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -490.828144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.331224 (E_RNA) where: Base-Base interactions energy: -357.786 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.029 local terms energy: -151.516922 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -496.571021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.571021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315769 (E_RNA) where: Base-Base interactions energy: -368.563 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.339 local terms energy: -153.413761 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 25.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -483.976858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.422145 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.253 local terms energy: -147.307973 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 19.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -486.032825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.032825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.534555 (E_RNA) where: Base-Base interactions energy: -363.531 where: short stacking energy: -144.079 Base-Backbone interact. energy: -0.156 local terms energy: -142.848338 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 20.502 (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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -469.846452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773868 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -131.847 Base-Backbone interact. energy: -1.621 local terms energy: -135.889290 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 19.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -455.867946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.867946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425898 (E_RNA) where: Base-Base interactions energy: -345.579 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.333 local terms energy: -134.513785 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 24.558 (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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -445.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838631 (E_RNA) where: Base-Base interactions energy: -345.483 where: short stacking energy: -129.749 Base-Backbone interact. energy: -0.056 local terms energy: -123.299331 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 23.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -525.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015100 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.003 local terms energy: -153.050058 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 17.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -518.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825826 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.248 local terms energy: -163.495115 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 20.249 (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: 90 Temperature: 1.000000 Total energy: -504.809112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.809112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.011219 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -149.705 Base-Backbone interact. energy: -1.705 local terms energy: -157.269099 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 20.202 (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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -492.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979014 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.010 local terms energy: -135.082169 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 17.127 (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: 90 Temperature: 1.100000 Total energy: -492.642113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.642113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.102405 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.019 local terms energy: -136.746387 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 19.460 (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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -489.310271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.310271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752700 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.007 local terms energy: -141.530139 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 18.442 (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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -469.075094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793467 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.042 local terms energy: -142.303698 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 23.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -479.393887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.393887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.342772 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.005 local terms energy: -135.550041 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 18.949 (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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -478.985987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.587025 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.007 local terms energy: -130.610915 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 20.601 (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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -463.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.921004 (E_RNA) where: Base-Base interactions energy: -333.932 where: short stacking energy: -135.689 Base-Backbone interact. energy: 0.333 local terms energy: -148.321887 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 18.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -516.942717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887812 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.061 local terms energy: -144.830803 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 19.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -526.768372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524788 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.001 local terms energy: -165.255819 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 21.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -508.134464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388643 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.812 local terms energy: -155.663945 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 21.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -494.326818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.326818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872073 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -150.087 Base-Backbone interact. energy: -2.151 local terms energy: -148.794779 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 22.545 (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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -502.640854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.640854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532935 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.576 local terms energy: -158.100902 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 21.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -488.103678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.103678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668542 (E_RNA) where: Base-Base interactions energy: -366.140 where: short stacking energy: -151.422 Base-Backbone interact. energy: -1.304 local terms energy: -141.224783 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 20.565 (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: 91 Temperature: 1.200000 Total energy: -481.465676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.465676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813856 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.090 local terms energy: -133.477568 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 23.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -463.090619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483630 (E_RNA) where: Base-Base interactions energy: -341.775 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.003 local terms energy: -138.705165 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 17.393 (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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -466.538120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.538120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.589980 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.104 local terms energy: -134.607243 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 19.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -453.683673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.683673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415313 (E_RNA) where: Base-Base interactions energy: -342.431 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.298 local terms energy: -134.685909 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 23.732 (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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -511.647611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.647611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702688 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.358 local terms energy: -148.578670 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 19.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -518.438167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.588803 (E_RNA) where: Base-Base interactions energy: -380.250 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.297 local terms energy: -161.041566 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 23.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -515.995961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.925506 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -153.660 Base-Backbone interact. energy: -1.047 local terms energy: -148.819103 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 21.930 (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: 92 Temperature: 1.050000 Total energy: -504.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846758 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.965 local terms energy: -155.534392 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 22.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -496.578337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534225 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -147.207 Base-Backbone interact. energy: -1.309 local terms energy: -149.310423 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 19.956 (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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -499.270002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948938 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.005 local terms energy: -135.424411 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -484.132535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.132535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.753104 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.160 local terms energy: -139.454816 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 19.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -461.878527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.878527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.802955 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.308 local terms energy: -131.816829 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -465.005534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.005534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826498 (E_RNA) where: Base-Base interactions energy: -334.934 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.095 local terms energy: -146.797026 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 16.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -437.599559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.599559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.234110 (E_RNA) where: Base-Base interactions energy: -335.138 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.095 local terms energy: -122.001240 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 19.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -530.389200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.389200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618437 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.124 local terms energy: -162.036256 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 22.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -517.449369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752149 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.015 local terms energy: -151.100045 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 22.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -513.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.224169 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -147.368 Base-Backbone interact. energy: 0.041 local terms energy: -155.985477 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -506.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706429 (E_RNA) where: Base-Base interactions energy: -366.685 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.223 local terms energy: -157.798134 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 18.377 (S_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: 93 Temperature: 1.100000 Total energy: -502.779512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.779512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.301433 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -150.736 Base-Backbone interact. energy: -0.535 local terms energy: -138.051437 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 19.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -489.751324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.751324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403178 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.303 local terms energy: -148.909379 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 18.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -484.400250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.400250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.342615 (E_RNA) where: Base-Base interactions energy: -362.396 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.468 local terms energy: -141.478686 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 19.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -477.358914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.358914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577160 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.017 local terms energy: -141.099111 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 17.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -460.527323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.527323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923120 (E_RNA) where: Base-Base interactions energy: -342.442 where: short stacking energy: -132.435 Base-Backbone interact. energy: 0.532 local terms energy: -139.013460 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 20.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -443.065371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.203409 (E_RNA) where: Base-Base interactions energy: -334.399 where: short stacking energy: -137.761 Base-Backbone interact. energy: -2.298 local terms energy: -127.506500 where: bonds (distance) C4'-P energy: -7.190 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 21.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -517.924067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.924067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943600 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.005 local terms energy: -149.747720 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 22.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -516.126907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794269 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.420 local terms energy: -160.676547 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 22.667 (S_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: 94 Temperature: 1.000000 Total energy: -508.026960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.680300 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.012 local terms energy: -161.852145 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 25.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -502.418509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.418509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650727 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.044 local terms energy: -159.145752 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 20.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -508.141522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.141522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311587 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.392 local terms energy: -142.422457 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 20.170 (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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -485.378807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.378807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253164 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.098 local terms energy: -139.231011 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 19.874 (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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -486.091884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.091884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116381 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.048 local terms energy: -138.186453 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 21.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -487.244924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.522499 (E_RNA) where: Base-Base interactions energy: -362.404 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.029 local terms energy: -146.089089 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 21.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -455.278589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.288066 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.019 local terms energy: -128.754086 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 23.009 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -443.346341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.346341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.067424 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -125.416 Base-Backbone interact. energy: 0.243 local terms energy: -138.266305 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 20.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -528.792775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500282 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -153.504 Base-Backbone interact. energy: -1.045 local terms energy: -162.017547 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 19.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -514.150159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520820 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.526 local terms energy: -164.330065 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 21.371 (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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -504.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414473 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -157.576 Base-Backbone interact. energy: -1.234 local terms energy: -143.143784 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 21.553 (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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -504.484718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.484718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.638934 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.003 local terms energy: -153.296407 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 21.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -493.939074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.832108 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.014 local terms energy: -150.919688 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 20.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -491.722291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.722291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326250 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.173 local terms energy: -143.124179 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -476.544375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.544375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036947 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.071 local terms energy: -138.245302 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 23.493 (S_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: -473.589623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.589623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461220 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.304 local terms energy: -131.183460 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 22.872 (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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -462.606278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.606278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.448894 (E_RNA) where: Base-Base interactions energy: -348.244 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.638 local terms energy: -133.566187 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 19.843 (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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -461.344955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.344955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.728772 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.017 local terms energy: -137.538822 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 21.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -518.718188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.718188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.571747 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -151.447 Base-Backbone interact. energy: -1.677 local terms energy: -160.889960 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 20.854 (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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -519.619871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.963853 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.144 local terms energy: -155.146230 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 19.344 (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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -515.982430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105019 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.345 local terms energy: -160.125321 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 22.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -503.312791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665383 (E_RNA) where: Base-Base interactions energy: -356.046 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.878 local terms energy: -164.741376 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 18.353 (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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -493.007282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.007282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485170 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.520 local terms energy: -144.127528 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 21.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -497.340781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.550121 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.002 local terms energy: -157.243095 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 22.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -482.061001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294069 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -147.598 Base-Backbone interact. energy: -1.145 local terms energy: -136.660499 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 22.233 (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: 96 Temperature: 1.250000 Total energy: -476.886357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.353836 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -138.915 Base-Backbone interact. energy: 1.081 local terms energy: -140.997334 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 22.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -452.659150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.659150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.033787 (E_RNA) where: Base-Base interactions energy: -334.945 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.574 local terms energy: -139.514640 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 22.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -437.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.631087 (E_RNA) where: Base-Base interactions energy: -342.208 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.157 local terms energy: -115.266250 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 20.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -521.785203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275138 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.085 local terms energy: -153.412133 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 20.490 (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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -517.349826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.349826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535718 (E_RNA) where: Base-Base interactions energy: -381.782 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.052 local terms energy: -155.701580 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 20.186 (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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -522.842795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.842795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158123 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.001 local terms energy: -156.812410 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 21.315 (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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -508.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.871574 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.683 local terms energy: -149.289109 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 18.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -496.079367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.079367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437472 (E_RNA) where: Base-Base interactions energy: -369.244 where: short stacking energy: -134.199 Base-Backbone interact. energy: 0.294 local terms energy: -149.487720 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 22.358 (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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -483.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816114 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.605 local terms energy: -150.831185 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 21.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -492.854701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.854701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.485871 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.002 local terms energy: -149.173156 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 20.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -470.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.542431 (E_RNA) where: Base-Base interactions energy: -359.473 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.307 local terms energy: -132.762476 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 21.812 (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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -454.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.227518 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.301 local terms energy: -136.220131 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 22.218 (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: 97 Temperature: 1.350000 Total energy: -448.999472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.547060 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.193 local terms energy: -136.185492 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 21.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -526.962925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169389 (E_RNA) where: Base-Base interactions energy: -381.994 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.502 local terms energy: -167.672702 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 23.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -511.335822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.335822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.411512 (E_RNA) where: Base-Base interactions energy: -379.019 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.006 local terms energy: -152.386683 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -507.528969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354379 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.011 local terms energy: -157.244931 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 18.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -507.443784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.443784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.507812 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.003 local terms energy: -158.779798 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 23.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -503.281634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211344 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.005 local terms energy: -143.976898 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 18.930 (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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -484.713791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.712061 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -139.666 Base-Backbone interact. energy: -1.270 local terms energy: -145.471769 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -474.803991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.896882 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.103 local terms energy: -150.718343 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 20.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -477.745180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.745180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645823 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.901 local terms energy: -140.046908 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 22.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -454.637309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.637309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.597242 (E_RNA) where: Base-Base interactions energy: -327.858 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.025 local terms energy: -148.714134 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 21.960 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -455.003173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.003173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910225 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.014 local terms energy: -128.821911 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 20.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -527.061096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.061096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394332 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.001 local terms energy: -150.864215 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 19.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -521.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205419 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.006 local terms energy: -161.206086 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 23.479 (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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -510.894948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.894948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.966777 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -158.617 Base-Backbone interact. energy: 1.628 local terms energy: -150.978761 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 21.072 (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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -504.143652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.143652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.279179 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.073 local terms energy: -146.262134 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 21.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -489.384475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519762 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.228 local terms energy: -138.799169 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 20.135 (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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -477.242206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.242206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144091 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -142.922 Base-Backbone interact. energy: -0.010 local terms energy: -134.090935 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 23.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -474.186554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.186554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.935744 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.044 local terms energy: -137.036470 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 21.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -471.224762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.224762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970547 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.619 local terms energy: -148.824318 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 20.746 (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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -454.500698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974314 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -127.314 Base-Backbone interact. energy: -0.432 local terms energy: -143.947824 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 20.474 (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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -459.414489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.414489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.776004 (E_RNA) where: Base-Base interactions energy: -341.906 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.599 local terms energy: -136.270178 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 19.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -522.446703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.446703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118102 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -152.334 Base-Backbone interact. energy: -2.020 local terms energy: -153.848165 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 21.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -519.666206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105171 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -144.861 Base-Backbone interact. energy: -1.185 local terms energy: -146.584436 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 18.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -510.007738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777935 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.299 local terms energy: -156.305386 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 20.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -510.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.143973 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.377 local terms energy: -154.377929 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 22.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -490.922712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.539212 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.004 local terms energy: -141.054911 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 22.616 (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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -477.255653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.734795 (E_RNA) where: Base-Base interactions energy: -352.030 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.116 local terms energy: -149.588318 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 24.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -475.361265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.502959 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -139.742 Base-Backbone interact. energy: 0.280 local terms energy: -141.321201 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 21.142 (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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -466.932809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.932809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928162 (E_RNA) where: Base-Base interactions energy: -347.159 where: short stacking energy: -136.927 Base-Backbone interact. energy: -1.305 local terms energy: -140.464124 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 21.995 (S_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: 100 Temperature: 1.300000 Total energy: -464.850396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.850396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.425773 (E_RNA) where: Base-Base interactions energy: -350.552 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.020 local terms energy: -137.854307 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 23.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -454.769597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.769597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.005712 (E_RNA) where: Base-Base interactions energy: -342.151 where: short stacking energy: -134.166 Base-Backbone interact. energy: 0.100 local terms energy: -133.955039 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 21.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -525.772638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454357 (E_RNA) where: Base-Base interactions energy: -392.013 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.073 local terms energy: -153.368125 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -522.716947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.716947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666740 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.067 local terms energy: -165.894170 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 19.950 (S_DIST_RNA) chem. 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: -503.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484553 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.458 local terms energy: -157.697738 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 22.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -498.066884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152019 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -141.811 Base-Backbone interact. energy: -1.346 local terms energy: -156.166664 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 20.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -498.276277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.276277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692847 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.134 local terms energy: -140.074709 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 20.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -495.567672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.567672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309648 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.030 local terms energy: -157.599964 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 20.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -478.459851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.459851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715937 (E_RNA) where: Base-Base interactions energy: -354.698 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.648 local terms energy: -146.369529 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 23.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -466.830587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.830587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339429 (E_RNA) where: Base-Base interactions energy: -349.625 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.144 local terms energy: -133.570559 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 16.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -464.445953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.445953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.745426 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.004 local terms energy: -140.669198 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 19.299 (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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -444.631562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.631562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.535135 (E_RNA) where: Base-Base interactions energy: -335.625 where: short stacking energy: -129.763 Base-Backbone interact. energy: -0.321 local terms energy: -131.589656 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 22.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -522.220011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251376 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.764 local terms energy: -167.185762 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 21.031 (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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -523.825950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.825950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827146 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.157 local terms energy: -148.947966 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 21.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -508.423370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.423370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.500007 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -150.443 Base-Backbone interact. energy: -1.438 local terms energy: -158.003690 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 24.077 (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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -500.878267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.878267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071479 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -147.455 Base-Backbone interact. energy: -1.051 local terms energy: -152.897090 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 22.193 (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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -498.760377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.517520 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.007 local terms energy: -137.303281 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 19.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -489.020820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.020820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139656 (E_RNA) where: Base-Base interactions energy: -368.419 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.181 local terms energy: -139.539348 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 19.119 (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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -469.514088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131547 (E_RNA) where: Base-Base interactions energy: -353.049 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.071 local terms energy: -133.012189 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 16.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -471.851406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.851406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.550664 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.376 local terms energy: -133.535931 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 21.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -452.789964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.789964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.278217 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.029 local terms energy: -140.080642 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 21.488 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -466.693075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339592 (E_RNA) where: Base-Base interactions energy: -345.598 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.005 local terms energy: -137.736154 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 16.647 (S_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: 103 Temperature: 0.900000 Total energy: -522.591741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568892 (E_RNA) where: Base-Base interactions energy: -386.685 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.233 local terms energy: -156.650921 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 20.977 (S_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: 103 Temperature: 0.950000 Total energy: -532.058840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012771 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.008 local terms energy: -150.793520 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 22.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -506.315662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.315662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609844 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.001 local terms energy: -149.281544 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 21.294 (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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -500.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408262 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.854 local terms energy: -159.023233 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 25.793 (S_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: 103 Temperature: 1.100000 Total energy: -502.100167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.100167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314594 (E_RNA) where: Base-Base interactions energy: -362.192 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.178 local terms energy: -159.944883 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 20.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -482.347231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.347231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.916510 (E_RNA) where: Base-Base interactions energy: -360.397 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.411 local terms energy: -143.108434 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 21.569 (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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -466.674600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.674600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.150114 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.197 local terms energy: -137.030972 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 25.476 (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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -483.290859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097974 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.317 local terms energy: -140.207202 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 24.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -455.361348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252150 (E_RNA) where: Base-Base interactions energy: -340.367 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.164 local terms energy: -139.721634 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 24.891 (S_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: 103 Temperature: 1.350000 Total energy: -441.770947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.770947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179002 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.328 local terms energy: -121.196116 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 22.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -535.556328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.533769 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.087 local terms energy: -150.786585 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 19.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -518.405693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.028589 (E_RNA) where: Base-Base interactions energy: -372.203 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.084 local terms energy: -167.742217 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 21.623 (S_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: 104 Temperature: 1.000000 Total energy: -519.397517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.397517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957373 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -154.215 Base-Backbone interact. energy: -1.560 local terms energy: -156.015237 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 20.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -496.879017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252566 (E_RNA) where: Base-Base interactions energy: -361.490 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.445 local terms energy: -157.317755 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 22.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -485.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.608741 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.108 local terms energy: -143.942634 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 21.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -489.735578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.735578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.690791 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.625 local terms energy: -147.017382 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 24.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -475.656913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.656913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262683 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.032 local terms energy: -135.094508 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 20.606 (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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -475.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.494894 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -130.592 Base-Backbone interact. energy: -1.292 local terms energy: -143.907174 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 19.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -456.944230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.944230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.816372 (E_RNA) where: Base-Base interactions energy: -347.152 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.261 local terms energy: -132.403870 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 22.872 (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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -453.342146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.342146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.523214 (E_RNA) where: Base-Base interactions energy: -335.309 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.125 local terms energy: -139.089404 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 21.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -540.698744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485456 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.028 local terms energy: -163.926844 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 20.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -513.192967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.192967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.358844 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.028 local terms energy: -148.687322 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 20.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -506.026291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.026291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747500 (E_RNA) where: Base-Base interactions energy: -378.941 where: short stacking energy: -149.021 Base-Backbone interact. energy: 0.574 local terms energy: -149.380074 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 21.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -510.779286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.779286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469751 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.257 local terms energy: -157.977002 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 20.690 (S_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: 105 Temperature: 1.100000 Total energy: -498.987170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.987170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.068399 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -155.964 Base-Backbone interact. energy: -1.284 local terms energy: -145.224835 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 20.081 (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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -477.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010110 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.557 local terms energy: -139.440826 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 22.457 (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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -486.227361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102613 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.080 local terms energy: -148.811152 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 18.875 (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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -476.442349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142212 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.486 local terms energy: -138.347958 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 21.700 (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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -457.530604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.530604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.016898 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.106 local terms energy: -128.173121 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 22.486 (S_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: 105 Temperature: 1.350000 Total energy: -462.444286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.444286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.429247 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.137 local terms energy: -132.790621 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 18.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -527.532788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.532788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541098 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.322 local terms energy: -152.254512 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 19.008 (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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -518.932013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.932013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680704 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.042 local terms energy: -164.248257 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 21.749 (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: 106 Temperature: 1.000000 Total energy: -504.719583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.980092 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.003 local terms energy: -140.458914 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 24.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -504.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.300301 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.015 local terms energy: -147.098656 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 18.443 (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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -496.975664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.975664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.197719 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -152.987 Base-Backbone interact. energy: -1.522 local terms energy: -140.816714 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 19.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -483.063184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.063184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164967 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.763 local terms energy: -146.301831 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 21.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -486.756394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.756394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570739 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.141 local terms energy: -152.140660 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 17.814 (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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -472.653873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345141 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -132.056 Base-Backbone interact. energy: -0.691 local terms energy: -145.734203 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 20.691 (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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -463.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.455364 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.011 local terms energy: -141.374402 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 19.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -458.262206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.262206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601131 (E_RNA) where: Base-Base interactions energy: -339.320 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.190 local terms energy: -138.091547 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 19.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -529.247911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109238 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.335 local terms energy: -148.588396 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 19.861 (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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -514.520438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668229 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.094 local terms energy: -148.180747 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 21.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -503.353308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.353308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730187 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.713 local terms energy: -152.567778 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 22.377 (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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -501.705663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933176 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.055 local terms energy: -143.993388 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 20.228 (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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -510.585092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238793 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.217 local terms energy: -144.204666 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 20.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -486.905270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.038017 (E_RNA) where: Base-Base interactions energy: -349.655 where: short stacking energy: -153.789 Base-Backbone interact. energy: -1.300 local terms energy: -153.083144 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 17.133 (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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -473.104851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158405 (E_RNA) where: Base-Base interactions energy: -341.701 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.633 local terms energy: -148.824477 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 18.054 (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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -474.167752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.951265 (E_RNA) where: Base-Base interactions energy: -361.128 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.086 local terms energy: -133.737529 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 20.784 (S_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: 107 Temperature: 1.300000 Total energy: -463.351362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.351362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.477162 (E_RNA) where: Base-Base interactions energy: -338.381 where: short stacking energy: -132.533 Base-Backbone interact. energy: 0.665 local terms energy: -143.761094 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 18.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -438.169356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.868341 (E_RNA) where: Base-Base interactions energy: -333.606 where: short stacking energy: -121.790 Base-Backbone interact. energy: 0.656 local terms energy: -127.918152 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 22.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -529.141624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997680 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.233 local terms energy: -156.591858 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 21.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -514.765065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.765065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917977 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -151.172 Base-Backbone interact. energy: -1.814 local terms energy: -158.954550 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 19.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -501.800016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571256 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.009 local terms energy: -156.168987 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 21.771 (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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -504.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154930 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.084 local terms energy: -150.976331 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 20.217 (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: 108 Temperature: 1.100000 Total energy: -492.113277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.113277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399973 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.057 local terms energy: -133.216887 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 23.287 (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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -484.775450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.775450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.226896 (E_RNA) where: Base-Base interactions energy: -356.902 where: short stacking energy: -140.921 Base-Backbone interact. energy: 0.679 local terms energy: -150.003784 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 21.451 (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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -490.831838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.831838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.303533 (E_RNA) where: Base-Base interactions energy: -362.618 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.292 local terms energy: -149.392910 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 21.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -466.403411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.403411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774915 (E_RNA) where: Base-Base interactions energy: -352.737 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.037 local terms energy: -133.001416 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 19.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -445.506361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.506361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485845 (E_RNA) where: Base-Base interactions energy: -334.984 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.214 local terms energy: -129.287538 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 18.979 (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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -453.473500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.473500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.751033 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.249 local terms energy: -129.984730 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 17.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -529.202351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808056 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.017 local terms energy: -150.684933 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 21.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -523.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623742 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.002 local terms energy: -155.831864 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 20.299 (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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -517.372395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.372395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691393 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.001 local terms energy: -152.018415 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 21.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -506.047351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327220 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.014 local terms energy: -155.018536 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 21.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -490.918073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636846 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -140.567 Base-Backbone interact. energy: -1.202 local terms energy: -153.745070 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 24.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -494.850643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.318253 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.079 local terms energy: -138.281948 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 18.468 (S_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: 109 Temperature: 1.200000 Total energy: -477.049718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794547 (E_RNA) where: Base-Base interactions energy: -354.280 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.065 local terms energy: -142.449305 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 19.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -460.000028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.000028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213665 (E_RNA) where: Base-Base interactions energy: -345.373 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.009 local terms energy: -138.832445 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 24.214 (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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -473.610493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978427 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.137 local terms energy: -145.712340 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 20.368 (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: 109 Temperature: 1.350000 Total energy: -410.167025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.167025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.932103 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -130.978 Base-Backbone interact. energy: -0.524 local terms energy: -119.818673 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 22.765 (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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -523.724669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.724669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344550 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.197 local terms energy: -160.472484 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 20.620 (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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -532.713315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557038 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.006 local terms energy: -155.020065 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 21.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -525.663565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.969031 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.006 local terms energy: -156.593875 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 20.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -501.361398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021956 (E_RNA) where: Base-Base interactions energy: -368.299 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.624 local terms energy: -154.098478 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 21.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -493.373312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.373312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390089 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.535 local terms energy: -149.142309 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 20.017 (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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -489.180467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.180467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173390 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.226 local terms energy: -138.309776 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 19.993 (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: 110 Temperature: 1.200000 Total energy: -494.862216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.926476 (E_RNA) where: Base-Base interactions energy: -360.207 where: short stacking energy: -143.224 Base-Backbone interact. energy: 0.187 local terms energy: -155.906401 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 21.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -459.168272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.168272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.162466 (E_RNA) where: Base-Base interactions energy: -357.791 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.215 local terms energy: -119.156412 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 17.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -444.161117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.161117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.527721 (E_RNA) where: Base-Base interactions energy: -331.387 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.095 local terms energy: -130.236058 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -440.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.008506 (E_RNA) where: Base-Base interactions energy: -334.708 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.289 local terms energy: -129.589571 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 23.710 (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: 111 Temperature: 0.900000 Total energy: -528.139374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.139374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793609 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.051 local terms energy: -159.542123 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 19.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -526.549341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.766850 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.060 local terms energy: -156.071509 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 21.218 (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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -509.311977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323356 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.175 local terms energy: -156.343040 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 25.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -492.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661356 (E_RNA) where: Base-Base interactions energy: -365.586 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.002 local terms energy: -147.073311 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 19.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -482.147533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.185916 (E_RNA) where: Base-Base interactions energy: -355.370 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.042 local terms energy: -148.773467 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 22.038 (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: 111 Temperature: 1.150000 Total energy: -482.199807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.199807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.520862 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.671 local terms energy: -137.916364 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 21.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -480.588661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145801 (E_RNA) where: Base-Base interactions energy: -357.169 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.333 local terms energy: -141.643821 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 18.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -470.828861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.828861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.156119 (E_RNA) where: Base-Base interactions energy: -352.466 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.010 local terms energy: -138.680526 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 20.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -470.244828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.244828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998119 (E_RNA) where: Base-Base interactions energy: -351.302 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.054 local terms energy: -137.641703 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 18.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -443.898783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.898783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.097673 (E_RNA) where: Base-Base interactions energy: -340.543 where: short stacking energy: -127.458 Base-Backbone interact. energy: -1.142 local terms energy: -122.412713 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 20.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -532.781428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593990 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.043 local terms energy: -149.623589 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 23.813 (S_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: 112 Temperature: 0.950000 Total energy: -522.316284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.316284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040534 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.230 local terms energy: -157.249647 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 20.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -508.715841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.324439 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.220 local terms energy: -155.470863 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 22.609 (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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -500.577184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.577184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.534184 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.135 local terms energy: -147.891345 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 20.957 (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: 112 Temperature: 1.100000 Total energy: -497.894541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.894541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.573513 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.096 local terms energy: -142.621307 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -480.415380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329091 (E_RNA) where: Base-Base interactions energy: -355.494 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.242 local terms energy: -147.593079 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 22.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -483.709518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.709518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.802443 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.014 local terms energy: -141.120129 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 20.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -466.383084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.589325 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.024 local terms energy: -137.410188 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 19.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -470.212015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.212015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840163 (E_RNA) where: Base-Base interactions energy: -335.865 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.936 local terms energy: -153.038997 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 19.628 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -444.858215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.858215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.250959 (E_RNA) where: Base-Base interactions energy: -336.337 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.337 local terms energy: -132.576841 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 24.393 (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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -533.215567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284112 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.063 local terms energy: -157.133023 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 21.069 (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: 113 Temperature: 0.950000 Total energy: -526.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167781 (E_RNA) where: Base-Base interactions energy: -385.881 where: short stacking energy: -152.640 Base-Backbone interact. energy: -1.010 local terms energy: -160.277294 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 21.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -501.733822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.733822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.730562 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.225 local terms energy: -149.814933 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 19.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -498.312544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881656 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.123 local terms energy: -140.698329 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 19.569 (S_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: 113 Temperature: 1.100000 Total energy: -494.360207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.360207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395610 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -145.142 Base-Backbone interact. energy: 1.248 local terms energy: -146.850658 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 21.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -483.565099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.189937 (E_RNA) where: Base-Base interactions energy: -358.102 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.010 local terms energy: -146.077148 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 20.625 (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: 113 Temperature: 1.200000 Total energy: -489.598390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.598390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452260 (E_RNA) where: Base-Base interactions energy: -358.100 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.354 local terms energy: -155.998018 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 24.854 (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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -468.213541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.213541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.520288 (E_RNA) where: Base-Base interactions energy: -340.282 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.118 local terms energy: -147.120174 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 19.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -471.338155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540353 (E_RNA) where: Base-Base interactions energy: -349.927 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.148 local terms energy: -141.464488 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 20.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -436.137402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.137402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128771 (E_RNA) where: Base-Base interactions energy: -333.173 where: short stacking energy: -122.495 Base-Backbone interact. energy: -1.532 local terms energy: -120.423142 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 18.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -529.098287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764074 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.184 local terms energy: -154.082002 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 21.666 (S_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: 114 Temperature: 0.950000 Total energy: -529.056397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828164 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.476 local terms energy: -157.682343 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 20.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -518.636211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115395 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -149.670 Base-Backbone interact. energy: -1.756 local terms energy: -160.546742 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 20.479 (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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -504.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626117 (E_RNA) where: Base-Base interactions energy: -374.894 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.312 local terms energy: -150.419832 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 21.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -491.745456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.745456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662451 (E_RNA) where: Base-Base interactions energy: -376.645 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.345 local terms energy: -133.671937 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 18.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -496.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.649959 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -148.175 Base-Backbone interact. energy: 0.144 local terms energy: -152.363522 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 21.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -488.116038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.111526 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.670 local terms energy: -143.761670 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 20.995 (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: 114 Temperature: 1.250000 Total energy: -461.471091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.471091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.657627 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.226 local terms energy: -129.608463 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 15.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -467.439350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.248941 (E_RNA) where: Base-Base interactions energy: -346.550 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.055 local terms energy: -141.643774 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 20.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -461.301389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.929051 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.213 local terms energy: -131.808269 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 18.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -525.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.108084 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.244 local terms energy: -161.978339 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -523.770284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451409 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.181 local terms energy: -150.973758 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 18.681 (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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -507.693360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.005511 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.112 local terms energy: -146.159731 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 20.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -503.483522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564784 (E_RNA) where: Base-Base interactions energy: -373.237 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.168 local terms energy: -151.159627 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 21.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -504.596550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.596550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144114 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.389 local terms energy: -142.840891 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 21.548 (S_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: 115 Temperature: 1.150000 Total energy: -478.821861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.821861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640269 (E_RNA) where: Base-Base interactions energy: -345.016 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.004 local terms energy: -151.620149 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 17.818 (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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -486.530717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.530717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.186287 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.013 local terms energy: -136.788138 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 16.656 (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: 115 Temperature: 1.250000 Total energy: -470.621626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.621626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382494 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.002 local terms energy: -136.960489 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 21.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -462.567580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.198813 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.155 local terms energy: -129.322602 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 23.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -459.185083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.185083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822504 (E_RNA) where: Base-Base interactions energy: -352.138 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.626 local terms energy: -125.058422 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -529.736563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.736563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559717 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.019 local terms energy: -154.948360 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 20.823 (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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -508.844054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141380 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.235 local terms energy: -150.486151 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 19.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -517.279347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.313201 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.255 local terms energy: -139.340852 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -508.794147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.233732 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.485 local terms energy: -147.694852 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 21.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -490.908328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.908328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.709793 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.974 local terms energy: -145.948481 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 23.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -478.739649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722124 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.083 local terms energy: -139.773755 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 19.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -474.089138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419549 (E_RNA) where: Base-Base interactions energy: -355.916 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.042 local terms energy: -140.461298 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 22.330 (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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -466.208169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.208169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812960 (E_RNA) where: Base-Base interactions energy: -355.632 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.140 local terms energy: -131.040868 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 20.605 (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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -461.016410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.016410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.852712 (E_RNA) where: Base-Base interactions energy: -352.708 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.006 local terms energy: -130.138453 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 21.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -443.599964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.599964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323074 (E_RNA) where: Base-Base interactions energy: -347.927 where: short stacking energy: -128.823 Base-Backbone interact. energy: 0.587 local terms energy: -120.983155 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 24.723 (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: 117 Temperature: 0.900000 Total energy: -535.880528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.880528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438181 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.356 local terms energy: -157.668976 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -527.408030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.742848 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -161.407 Base-Backbone interact. energy: 2.031 local terms energy: -142.806703 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 20.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -506.115388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622438 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.692 local terms energy: -150.596521 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -502.192778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061101 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.014 local terms energy: -143.224522 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 18.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -496.648718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.859367 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.342 local terms energy: -143.551725 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 20.211 (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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -498.619949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.619949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907791 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.039 local terms energy: -146.982675 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 21.288 (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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -465.102820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.102820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.299546 (E_RNA) where: Base-Base interactions energy: -333.473 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.335 local terms energy: -153.491673 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 22.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -476.772290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225956 (E_RNA) where: Base-Base interactions energy: -347.184 where: short stacking energy: -140.494 Base-Backbone interact. energy: -0.955 local terms energy: -149.086727 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 20.454 (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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -459.693003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.213108 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -140.885 Base-Backbone interact. energy: -1.293 local terms energy: -120.214783 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 19.520 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -464.599052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.009789 (E_RNA) where: Base-Base interactions energy: -349.202 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.700 local terms energy: -135.107427 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 20.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -534.958304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168048 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.068 local terms energy: -164.021456 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 18.210 (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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -530.809049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.809049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215384 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.393 local terms energy: -148.662815 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 22.406 (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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -526.001496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.026696 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.528 local terms energy: -144.941152 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 20.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -507.327982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501424 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -145.728 Base-Backbone interact. energy: -1.601 local terms energy: -156.693142 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -486.091224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.091224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138041 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.375 local terms energy: -138.381769 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 18.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -499.280850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.280850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.957307 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.023 local terms energy: -131.558495 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 22.676 (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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -479.034130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.034130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852712 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.024 local terms energy: -144.393732 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 16.819 (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: 118 Temperature: 1.250000 Total energy: -463.142005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.142005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701021 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.045 local terms energy: -135.640823 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 21.559 (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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -452.577123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.577123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598955 (E_RNA) where: Base-Base interactions energy: -338.594 where: short stacking energy: -132.160 Base-Backbone interact. energy: -1.282 local terms energy: -130.723414 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 18.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -440.291111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.291111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.701843 (E_RNA) where: Base-Base interactions energy: -329.190 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.147 local terms energy: -129.364517 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 18.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -517.623207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469487 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.039 local terms energy: -153.086122 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 16.846 (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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -527.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070663 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.115 local terms energy: -152.531597 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 21.460 (S_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: 119 Temperature: 1.000000 Total energy: -522.135118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.135118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217534 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.017 local terms energy: -148.799948 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 22.082 (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: 119 Temperature: 1.050000 Total energy: -500.512700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.512700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.830729 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.771 local terms energy: -153.635947 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 23.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -496.857773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.857773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913843 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -145.284 Base-Backbone interact. energy: -1.500 local terms energy: -148.858829 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 20.056 (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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -483.873960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084538 (E_RNA) where: Base-Base interactions energy: -358.046 where: short stacking energy: -146.688 Base-Backbone interact. energy: -1.205 local terms energy: -142.833282 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 18.211 (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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -494.739605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.739605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558501 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.089 local terms energy: -133.132565 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 20.819 (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: 119 Temperature: 1.250000 Total energy: -468.370322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.370322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.766176 (E_RNA) where: Base-Base interactions energy: -348.683 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.974 local terms energy: -138.108670 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 19.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -451.338282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.338282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.339918 (E_RNA) where: Base-Base interactions energy: -347.663 where: short stacking energy: -138.769 Base-Backbone interact. energy: 0.189 local terms energy: -124.865961 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 21.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -442.376806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.993310 (E_RNA) where: Base-Base interactions energy: -334.629 where: short stacking energy: -134.023 Base-Backbone interact. energy: 1.043 local terms energy: -130.407614 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 21.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -534.351395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756335 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.594 local terms energy: -149.555130 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 17.405 (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: 120 Temperature: 0.950000 Total energy: -517.745441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.704712 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.075 local terms energy: -158.498451 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 18.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -512.683745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.683745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447780 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.036 local terms energy: -151.946341 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 22.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -499.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.345466 (E_RNA) where: Base-Base interactions energy: -358.228 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.313 local terms energy: -159.804844 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 19.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -501.575168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.232081 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.023 local terms energy: -143.419773 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 20.657 (S_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: 120 Temperature: 1.150000 Total energy: -490.369959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667831 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.007 local terms energy: -138.990623 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 20.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -492.238286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423127 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.078 local terms energy: -144.524746 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 21.185 (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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -463.352220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.352220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.826851 (E_RNA) where: Base-Base interactions energy: -351.322 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.504 local terms energy: -132.000799 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -455.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362439 (E_RNA) where: Base-Base interactions energy: -340.631 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.040 local terms energy: -134.692147 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 19.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -434.055495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.055495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.819334 (E_RNA) where: Base-Base interactions energy: -325.738 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.071 local terms energy: -129.010075 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 20.764 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -530.242519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.242519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945504 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.019 local terms energy: -153.769963 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 20.703 (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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -521.145584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665226 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.143 local terms energy: -149.804389 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 20.520 (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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -515.784492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.853662 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.579 local terms energy: -160.999032 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 20.069 (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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -509.839369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.839369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351867 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.022 local terms energy: -146.951868 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 22.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -488.694633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.694633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.022300 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.008 local terms energy: -156.023982 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 20.328 (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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -489.448704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151857 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.159 local terms energy: -147.846941 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 20.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -467.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.119535 (E_RNA) where: Base-Base interactions energy: -354.827 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.014 local terms energy: -130.278661 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 17.707 (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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -460.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227803 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -134.071 Base-Backbone interact. energy: 1.992 local terms energy: -130.026992 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 18.253 (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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -460.780094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.780094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.829382 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -129.118 Base-Backbone interact. energy: -0.160 local terms energy: -137.286445 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 20.049 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -452.146839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.146839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171867 (E_RNA) where: Base-Base interactions energy: -338.846 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.103 local terms energy: -135.223163 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 22.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -541.768370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.768370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010553 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.085 local terms energy: -163.983134 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 21.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -509.958402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574359 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.002 local terms energy: -149.671410 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 22.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -518.407126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750222 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.364 local terms energy: -157.847029 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 22.343 (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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -500.267008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.267008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.069544 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.828 local terms energy: -161.643636 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 21.803 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -493.337062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032168 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.110 local terms energy: -153.112109 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 20.695 (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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -482.776363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.776363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.011961 (E_RNA) where: Base-Base interactions energy: -355.524 where: short stacking energy: -137.384 Base-Backbone interact. energy: 0.886 local terms energy: -147.373398 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 19.236 (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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -470.012447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.064813 (E_RNA) where: Base-Base interactions energy: -350.941 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.702 local terms energy: -137.421604 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 19.052 (S_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: 122 Temperature: 1.250000 Total energy: -472.366945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.015789 (E_RNA) where: Base-Base interactions energy: -344.295 where: short stacking energy: -138.915 Base-Backbone interact. energy: 0.116 local terms energy: -145.836563 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 17.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -459.791923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.791923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941965 (E_RNA) where: Base-Base interactions energy: -344.470 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.431 local terms energy: -134.040928 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 19.150 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -446.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818983 (E_RNA) where: Base-Base interactions energy: -339.135 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.346 local terms energy: -130.338170 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 23.373 (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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -543.548920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685682 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.419 local terms energy: -162.569580 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -522.350457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.629386 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -156.400 Base-Backbone interact. energy: 0.462 local terms energy: -154.547293 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 18.279 (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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -503.951408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487175 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.003 local terms energy: -155.771667 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 21.536 (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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -495.131022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.963061 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.117 local terms energy: -152.779394 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 20.832 (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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -496.313141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542330 (E_RNA) where: Base-Base interactions energy: -359.634 where: short stacking energy: -143.401 Base-Backbone interact. energy: -1.728 local terms energy: -154.180828 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 19.229 (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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -471.571635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908362 (E_RNA) where: Base-Base interactions energy: -349.359 where: short stacking energy: -143.607 Base-Backbone interact. energy: -1.492 local terms energy: -140.058118 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 19.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -469.409726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.355775 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.002 local terms energy: -135.217418 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 20.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -476.520989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602110 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.155 local terms energy: -142.254749 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 17.081 (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: 123 Temperature: 1.300000 Total energy: -456.416061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.416061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.054553 (E_RNA) where: Base-Base interactions energy: -333.816 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.045 local terms energy: -140.194398 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 17.638 (S_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: 123 Temperature: 1.350000 Total energy: -449.161471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.161471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736515 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.022 local terms energy: -134.483610 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -536.501294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.501294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356156 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.255 local terms energy: -149.846320 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 21.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -517.027462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649616 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.061 local terms energy: -158.634206 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 21.622 (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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -531.397703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.397703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518023 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.134 local terms energy: -152.133065 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 21.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -492.614801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.146675 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.040 local terms energy: -143.857816 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 20.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -496.862480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.113237 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.014 local terms energy: -153.369373 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 19.251 (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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -480.609879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.609879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.190338 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.385 local terms energy: -137.577123 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 19.580 (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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -484.416660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302305 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -136.020 Base-Backbone interact. energy: 0.294 local terms energy: -138.990964 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 19.886 (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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -457.312572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.312572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.711409 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.009 local terms energy: -138.464408 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 22.399 (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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -464.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358125 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.019 local terms energy: -139.441123 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 24.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -449.460079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.460079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.728003 (E_RNA) where: Base-Base interactions energy: -337.425 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.069 local terms energy: -132.234030 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 20.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -541.928447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.207070 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.128 local terms energy: -156.603013 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 21.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -522.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159813 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.224 local terms energy: -161.334812 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 23.057 (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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -514.073270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496443 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.037 local terms energy: -150.217140 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 21.423 (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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -499.155001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248284 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.923 local terms energy: -142.420797 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 21.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -490.308731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.308731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.639843 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.003 local terms energy: -146.372651 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 20.331 (S_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: 125 Temperature: 1.150000 Total energy: -482.320711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.320711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.384264 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -140.128 Base-Backbone interact. energy: 1.291 local terms energy: -147.261715 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 22.064 (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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -468.011693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409293 (E_RNA) where: Base-Base interactions energy: -346.893 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.327 local terms energy: -142.188405 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 21.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -471.756575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.756575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304882 (E_RNA) where: Base-Base interactions energy: -369.492 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.475 local terms energy: -121.337636 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 19.548 (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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -460.657192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.024376 (E_RNA) where: Base-Base interactions energy: -341.013 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.815 local terms energy: -139.196690 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 20.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -452.477167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.477167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.703411 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.258 local terms energy: -127.378600 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 22.226 (S_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: 126 Temperature: 0.900000 Total energy: -523.459549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.549749 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.003 local terms energy: -162.099694 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 21.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -531.504558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.504558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645522 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.016 local terms energy: -151.481028 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 20.141 (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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -522.462500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990433 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.412 local terms energy: -155.367420 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 18.528 (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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -518.469527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657306 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.532 local terms energy: -154.037446 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 19.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -487.549625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.841988 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.617 local terms energy: -142.493699 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 22.292 (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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -488.614482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.614482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.532435 (E_RNA) where: Base-Base interactions energy: -353.537 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.249 local terms energy: -153.746446 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -482.953896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.953896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714390 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.488 local terms energy: -149.893092 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 23.760 (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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -493.381990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.381990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.761095 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.018 local terms energy: -145.551613 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 23.379 (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: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -459.798236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.798236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336189 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.011 local terms energy: -137.654020 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 19.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -456.788142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.788142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663638 (E_RNA) where: Base-Base interactions energy: -337.636 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.330 local terms energy: -137.698158 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 18.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -522.951459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.021278 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.009 local terms energy: -154.118981 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 19.070 (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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -526.136678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730058 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.421 local terms energy: -147.746127 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 20.593 (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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -516.925345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844552 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.061 local terms energy: -146.607628 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 21.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -506.593453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.593453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284111 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.013 local terms energy: -151.009920 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 19.691 (S_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: 127 Temperature: 1.100000 Total energy: -488.631421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025445 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.045 local terms energy: -143.428011 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 22.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -484.219312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915069 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -142.584 Base-Backbone interact. energy: -1.106 local terms energy: -142.444553 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 20.696 (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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -466.041953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.041953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.568259 (E_RNA) where: Base-Base interactions energy: -349.096 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.420 local terms energy: -140.052113 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 23.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -483.841328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.841328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088316 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.004 local terms energy: -143.753396 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -464.369383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.369383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.025640 (E_RNA) where: Base-Base interactions energy: -345.358 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.010 local terms energy: -138.657402 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 19.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -449.125789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.125789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.787994 (E_RNA) where: Base-Base interactions energy: -335.682 where: short stacking energy: -130.986 Base-Backbone interact. energy: -1.007 local terms energy: -135.099782 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 22.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -538.481775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.481775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206229 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.337 local terms energy: -155.584340 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 19.724 (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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -518.273605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090820 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.077 local terms energy: -148.792601 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 19.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -519.910804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469446 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.005 local terms energy: -159.356554 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 21.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -501.986222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.986222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390898 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.021 local terms energy: -151.891816 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 21.405 (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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -491.126954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.496497 (E_RNA) where: Base-Base interactions energy: -362.254 where: short stacking energy: -138.774 Base-Backbone interact. energy: -0.504 local terms energy: -152.738345 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 24.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -488.041727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.041727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230330 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -152.901 Base-Backbone interact. energy: 1.013 local terms energy: -146.433212 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 22.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -475.984451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.984451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.183144 (E_RNA) where: Base-Base interactions energy: -348.082 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.023 local terms energy: -151.078072 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 23.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -472.356664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.567379 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.011 local terms energy: -144.142166 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 20.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -474.301305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.301305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.802472 (E_RNA) where: Base-Base interactions energy: -352.678 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.196 local terms energy: -141.928108 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 20.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -453.193530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.193530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410002 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -134.652 Base-Backbone interact. energy: -0.075 local terms energy: -136.442046 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 19.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -531.089880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.089880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003054 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.261 local terms energy: -147.734417 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 21.913 (S_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: 129 Temperature: 0.950000 Total energy: -519.107171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696385 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.738 local terms energy: -149.743500 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 22.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -511.773949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.773949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409405 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.008 local terms energy: -154.795834 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 21.635 (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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -497.128888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.237829 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.020 local terms energy: -142.124877 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 20.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -494.712633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.712633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158713 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.951 local terms energy: -145.560010 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 18.446 (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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -492.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778827 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.006 local terms energy: -148.195889 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 21.686 (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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -460.076092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.076092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.176235 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.088 local terms energy: -136.258161 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 21.100 (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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -467.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.555897 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.454 local terms energy: -125.660944 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 18.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -469.417411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853125 (E_RNA) where: Base-Base interactions energy: -351.045 where: short stacking energy: -134.341 Base-Backbone interact. energy: 2.130 local terms energy: -141.938372 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 21.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -450.233204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.212893 (E_RNA) where: Base-Base interactions energy: -333.940 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.024 local terms energy: -134.248481 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 17.980 (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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -532.802041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.305418 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.112 local terms energy: -151.847415 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 21.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -518.370880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.370880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222318 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.071 local terms energy: -153.304694 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 20.851 (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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -510.232505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115131 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.033 local terms energy: -161.240096 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 20.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -511.624558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.624558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963093 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.004 local terms energy: -156.148869 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 17.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -483.955472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.955472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.266343 (E_RNA) where: Base-Base interactions energy: -370.147 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.185 local terms energy: -133.935086 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 20.311 (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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -483.456037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.456037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820639 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.171 local terms energy: -138.438904 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 19.365 (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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -493.815402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.268198 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.186 local terms energy: -142.043463 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 20.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -467.445883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.445883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.111860 (E_RNA) where: Base-Base interactions energy: -353.850 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.010 local terms energy: -135.252425 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 21.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -457.032702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.032702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593714 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -128.816 Base-Backbone interact. energy: -0.009 local terms energy: -135.097861 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 20.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -454.977600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.211467 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.270 local terms energy: -127.258097 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 17.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -531.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894696 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.307 local terms energy: -158.349162 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 21.194 (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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -516.793143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.702257 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.016 local terms energy: -153.660933 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 19.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -502.521144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.521144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113494 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.461 local terms energy: -148.628941 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 21.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -506.498935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.498935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.802803 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -146.361 Base-Backbone interact. energy: -1.891 local terms energy: -154.841434 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 20.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -493.519325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.519325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584239 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -145.310 Base-Backbone interact. energy: -1.363 local terms energy: -152.993732 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 21.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -488.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.663565 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.509 local terms energy: -145.291983 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 23.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -477.613163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.613163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.027924 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.283 local terms energy: -146.333752 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 20.415 (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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -467.617821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.617821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.888282 (E_RNA) where: Base-Base interactions energy: -353.874 where: short stacking energy: -136.339 Base-Backbone interact. energy: -1.213 local terms energy: -132.801274 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -457.759361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.759361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.098946 (E_RNA) where: Base-Base interactions energy: -347.641 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.040 local terms energy: -126.417969 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 16.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -438.394390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.394390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.283240 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.143 local terms energy: -126.275793 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 24.889 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -534.397614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.397614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094781 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.007 local terms energy: -160.330975 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 19.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -516.657032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.657032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562440 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.333 local terms energy: -156.442445 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 20.905 (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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -505.452160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.846634 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -150.530 Base-Backbone interact. energy: -1.693 local terms energy: -144.607462 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 20.394 (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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -502.173756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094541 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.009 local terms energy: -147.622163 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 18.921 (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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -495.878503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.878503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876429 (E_RNA) where: Base-Base interactions energy: -365.272 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.055 local terms energy: -151.548860 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 20.998 (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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -489.429844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.429844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.061895 (E_RNA) where: Base-Base interactions energy: -361.162 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.297 local terms energy: -143.602874 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 15.632 (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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -484.233554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.844045 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.251 local terms energy: -150.055490 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 20.610 (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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -468.611391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.894490 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.046 local terms energy: -146.223845 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 21.283 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -467.237323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.237323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.403726 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.027 local terms energy: -135.513752 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 18.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -449.862229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.093701 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -130.807 Base-Backbone interact. energy: 0.070 local terms energy: -127.274513 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 23.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -536.214600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443582 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.004 local terms energy: -152.291446 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 22.229 (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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -518.537306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.537306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395146 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.720 local terms energy: -162.510339 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 22.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -510.606443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124188 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -153.571 Base-Backbone interact. energy: 0.443 local terms energy: -159.578027 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 19.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -492.501957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064897 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.083 local terms energy: -147.302165 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 21.563 (S_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: 133 Temperature: 1.100000 Total energy: -504.562809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964604 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.049 local terms energy: -151.145257 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -476.588977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.588977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836758 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.014 local terms energy: -145.078185 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 20.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -481.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.159874 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.005 local terms energy: -144.834625 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 22.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -462.070856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.070856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196217 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -133.019 Base-Backbone interact. energy: 1.571 local terms energy: -140.979747 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 19.125 (S_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: 133 Temperature: 1.300000 Total energy: -461.027480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.984274 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -127.302 Base-Backbone interact. energy: -1.359 local terms energy: -133.783810 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 19.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -448.362023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063692 (E_RNA) where: Base-Base interactions energy: -326.615 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.602 local terms energy: -136.846653 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -525.425414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733702 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.696 local terms energy: -158.605975 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 22.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -512.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.609183 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.341 local terms energy: -145.775793 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 20.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -514.368296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.368296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210150 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -154.354 Base-Backbone interact. energy: 0.983 local terms energy: -157.707026 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -491.386973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968231 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -141.751 Base-Backbone interact. energy: -2.078 local terms energy: -143.832866 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 21.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -496.580531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.580531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662690 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -145.610 Base-Backbone interact. energy: 0.404 local terms energy: -140.986419 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 20.082 (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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -480.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.853202 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.013 local terms energy: -141.203512 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 19.957 (S_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: 134 Temperature: 1.200000 Total energy: -484.896985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.919506 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -148.696 Base-Backbone interact. energy: 3.883 local terms energy: -149.026229 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 19.023 (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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -470.049567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.049567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556410 (E_RNA) where: Base-Base interactions energy: -348.147 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.049 local terms energy: -142.359974 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 20.507 (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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -461.332877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.257760 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.036 local terms energy: -126.040699 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 17.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -459.778457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.778457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254684 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -126.080 Base-Backbone interact. energy: -0.490 local terms energy: -139.996018 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 20.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -528.182407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.873725 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.046 local terms energy: -155.804624 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 21.691 (S_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: 135 Temperature: 0.950000 Total energy: -517.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093193 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.429 local terms energy: -154.683181 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 19.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -515.563252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041331 (E_RNA) where: Base-Base interactions energy: -376.695 where: short stacking energy: -150.107 Base-Backbone interact. energy: -1.009 local terms energy: -156.337908 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 18.478 (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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -498.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030913 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.141 local terms energy: -156.177509 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 21.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -484.164295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605535 (E_RNA) where: Base-Base interactions energy: -357.047 where: short stacking energy: -140.718 Base-Backbone interact. energy: -1.653 local terms energy: -147.905433 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 22.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -478.962701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.962701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.347807 (E_RNA) where: Base-Base interactions energy: -368.433 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.298 local terms energy: -132.616453 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 22.385 (S_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: 135 Temperature: 1.200000 Total energy: -494.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080299 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -151.514 Base-Backbone interact. energy: -1.366 local terms energy: -146.387234 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 21.006 (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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -479.657946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.657946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470537 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -141.110 Base-Backbone interact. energy: 2.044 local terms energy: -148.230485 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 20.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -463.980032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.371680 (E_RNA) where: Base-Base interactions energy: -340.596 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.580 local terms energy: -142.196242 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 19.392 (S_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: 135 Temperature: 1.350000 Total energy: -446.408794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.523303 (E_RNA) where: Base-Base interactions energy: -330.106 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.013 local terms energy: -134.404307 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 18.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -524.772449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.772449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.806343 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.363 local terms energy: -154.532478 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 21.034 (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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -516.506002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.506002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596370 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.008 local terms energy: -147.700575 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 21.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -515.066991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.066991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.327201 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.310 local terms energy: -153.240828 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 21.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -493.341472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784888 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.615 local terms energy: -151.957650 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 22.443 (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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -488.860500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.116150 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.064 local terms energy: -143.111166 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 22.256 (S_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: 136 Temperature: 1.150000 Total energy: -496.082749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.082749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116985 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.005 local terms energy: -140.836533 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 23.034 (S_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: 136 Temperature: 1.200000 Total energy: -485.608240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.608240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.956002 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.314 local terms energy: -139.935598 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 19.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -462.969210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.969210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.419440 (E_RNA) where: Base-Base interactions energy: -343.737 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.013 local terms energy: -142.669346 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 23.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -461.293222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.293222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969054 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -133.101 Base-Backbone interact. energy: 1.075 local terms energy: -121.692038 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 17.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -448.360038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.360038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.650239 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.400 local terms energy: -129.713558 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 19.290 (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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -524.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159066 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.090 local terms energy: -151.222677 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 20.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -524.701726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562950 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.401 local terms energy: -165.341487 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 21.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -509.522954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.611903 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.431 local terms energy: -150.702225 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 23.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -494.416425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.416425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278024 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.292 local terms energy: -148.215026 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 21.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -501.459316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.172557 (E_RNA) where: Base-Base interactions energy: -372.330 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.095 local terms energy: -149.748309 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 20.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -492.944627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.251837 (E_RNA) where: Base-Base interactions energy: -366.711 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.078 local terms energy: -145.463036 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 19.307 (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: 137 Temperature: 1.200000 Total energy: -483.316835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.316835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768091 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.018 local terms energy: -141.110780 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 21.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -455.638441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.638441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.699461 (E_RNA) where: Base-Base interactions energy: -342.755 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.441 local terms energy: -132.503513 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 20.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -458.194373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.194373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.215465 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.005 local terms energy: -139.830543 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 23.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -441.336117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.336117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.513219 (E_RNA) where: Base-Base interactions energy: -332.812 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.482 local terms energy: -124.219448 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 16.177 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -527.851590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872859 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -150.473 Base-Backbone interact. energy: 0.188 local terms energy: -161.209392 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 19.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -519.670080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243721 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.579 local terms energy: -155.350189 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 21.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -503.775618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.775618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495057 (E_RNA) where: Base-Base interactions energy: -366.381 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.600 local terms energy: -156.514400 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 19.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -513.143088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.143088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540483 (E_RNA) where: Base-Base interactions energy: -380.756 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.045 local terms energy: -151.740379 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 19.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -496.937714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.768237 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -143.523 Base-Backbone interact. energy: -1.724 local terms energy: -153.975146 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 23.831 (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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -495.797467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673854 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.012 local terms energy: -151.695192 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 21.876 (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: 138 Temperature: 1.200000 Total energy: -486.962107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624050 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.022 local terms energy: -146.437079 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 20.662 (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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -475.064960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.064960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.300621 (E_RNA) where: Base-Base interactions energy: -358.086 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.053 local terms energy: -138.161190 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 21.236 (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: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -475.069988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.773766 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.105 local terms energy: -135.783272 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -448.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.279754 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.052 local terms energy: -136.030976 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 20.630 (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: 139 Temperature: 0.900000 Total energy: -541.517037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440737 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.025 local terms energy: -161.318612 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 21.924 (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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -504.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346945 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -152.258 Base-Backbone interact. energy: 0.089 local terms energy: -148.548384 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 24.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -505.474364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041380 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.267 local terms energy: -151.275198 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 20.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -506.768494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.768494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078446 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.016 local terms energy: -146.327511 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 21.310 (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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -489.774574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.774574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720136 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.110 local terms energy: -140.188527 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 17.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -495.721873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.721873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603973 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.496 local terms energy: -142.906573 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 21.882 (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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -493.118945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626047 (E_RNA) where: Base-Base interactions energy: -361.582 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.858 local terms energy: -153.186861 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 22.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -467.482072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.482072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395642 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -142.618 Base-Backbone interact. energy: 0.408 local terms energy: -130.729081 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 18.914 (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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -443.126846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.126846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504524 (E_RNA) where: Base-Base interactions energy: -322.633 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.030 local terms energy: -140.841828 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 20.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -462.074844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026775 (E_RNA) where: Base-Base interactions energy: -351.286 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.036 local terms energy: -128.704576 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 17.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -528.711834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610839 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.002 local terms energy: -151.117519 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 21.899 (S_DIST_RNA) chem. 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: -510.952226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.952226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263934 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.004 local terms energy: -152.245979 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 20.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -497.038072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.038072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498420 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.564 local terms energy: -147.105892 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 21.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -506.307459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.307459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326797 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.676 local terms energy: -159.944950 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 20.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -495.395006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726558 (E_RNA) where: Base-Base interactions energy: -363.151 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.443 local terms energy: -156.132488 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 24.332 (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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -498.087759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378330 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.147 local terms energy: -145.812322 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 19.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -474.152681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.152681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403415 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -142.576 Base-Backbone interact. energy: 0.034 local terms energy: -135.442527 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 23.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -473.749059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.749059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303853 (E_RNA) where: Base-Base interactions energy: -373.364 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.026 local terms energy: -126.914023 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 26.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -455.853375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.496835 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -128.252 Base-Backbone interact. energy: 0.198 local terms energy: -141.882749 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 15.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -443.822531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.282418 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -126.764 Base-Backbone interact. energy: -1.858 local terms energy: -132.531756 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 18.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -529.718220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.718220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737404 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.133 local terms energy: -158.639319 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 20.019 (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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -515.655219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.655219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007317 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -152.570 Base-Backbone interact. energy: -1.126 local terms energy: -156.050712 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 20.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -518.152936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824850 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.026 local terms energy: -159.396577 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -506.798115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.018497 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.583 local terms energy: -151.709863 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 23.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -492.527301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.571922 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -144.433 Base-Backbone interact. energy: -1.596 local terms energy: -134.577865 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -495.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.761336 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.014 local terms energy: -149.175048 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 20.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -476.303223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.303223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118087 (E_RNA) where: Base-Base interactions energy: -359.393 where: short stacking energy: -134.560 Base-Backbone interact. energy: -0.001 local terms energy: -140.723380 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 23.815 (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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -471.419291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.419291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535207 (E_RNA) where: Base-Base interactions energy: -352.724 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.249 local terms energy: -137.562391 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 19.116 (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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -475.752097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.752097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.638150 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.098 local terms energy: -145.056243 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 21.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -451.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.092281 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.237 local terms energy: -145.485955 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 18.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -545.138477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182196 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.009 local terms energy: -158.877585 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 20.044 (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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -513.498829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.685936 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.014 local terms energy: -148.110050 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 22.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -501.831066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.388083 (E_RNA) where: Base-Base interactions energy: -367.818 where: short stacking energy: -148.145 Base-Backbone interact. energy: -1.425 local terms energy: -153.144555 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 20.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -500.100557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413013 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.885 local terms energy: -147.219658 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 23.312 (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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -495.608776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604390 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -147.589 Base-Backbone interact. energy: -1.724 local terms energy: -147.564024 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 20.996 (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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -498.015118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.015118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.200475 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -151.940 Base-Backbone interact. energy: 0.202 local terms energy: -152.695338 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 19.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -470.594916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740740 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -148.136 Base-Backbone interact. energy: -1.084 local terms energy: -123.725230 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 22.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -467.797261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.797261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.035716 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -137.606 Base-Backbone interact. energy: 0.996 local terms energy: -132.797012 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 21.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -467.481081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.481081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729148 (E_RNA) where: Base-Base interactions energy: -365.032 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.251 local terms energy: -125.446397 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 23.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -450.812903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.812903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.284975 (E_RNA) where: Base-Base interactions energy: -341.511 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.051 local terms energy: -129.722746 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 20.472 (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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -531.047071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483519 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.091 local terms energy: -147.605058 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 20.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -513.793746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.426542 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -160.902 Base-Backbone interact. energy: -1.492 local terms energy: -145.042111 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 19.633 (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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -506.331727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.331727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.330871 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.004 local terms energy: -158.591134 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 22.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -504.416760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774655 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.096 local terms energy: -150.216003 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 20.358 (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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -492.314074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.314074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238347 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.480 local terms energy: -143.138173 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -489.470107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.470107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.461152 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.109 local terms energy: -156.607991 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 20.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -478.275476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281077 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.008 local terms energy: -145.583955 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 19.006 (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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -478.778974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.778974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.057691 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -142.955 Base-Backbone interact. energy: 2.358 local terms energy: -146.528168 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 23.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -463.257883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.496980 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -140.087 Base-Backbone interact. energy: -1.381 local terms energy: -142.208608 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 19.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -438.412928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.412928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.640499 (E_RNA) where: Base-Base interactions energy: -340.081 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.091 local terms energy: -120.467914 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 22.228 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -529.443318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381657 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.818 local terms energy: -169.152597 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 22.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -521.711881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.711881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.614943 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.255 local terms energy: -151.391503 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 20.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -516.137054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986975 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.005 local terms energy: -155.484256 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 19.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -500.941858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.941858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045698 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.020 local terms energy: -144.419086 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 22.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -496.706612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.729020 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.025 local terms energy: -143.570897 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 19.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -489.212288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.212288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696241 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.002 local terms energy: -156.664207 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 20.484 (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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -470.117606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427000 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.555 local terms energy: -141.275184 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 22.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -463.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.418009 (E_RNA) where: Base-Base interactions energy: -355.841 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.379 local terms energy: -128.197434 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 20.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -456.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.302586 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.066 local terms energy: -123.335890 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -10.475 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 19.243 (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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -432.978650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.978650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.940503 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -122.796 Base-Backbone interact. energy: -0.004 local terms energy: -131.981835 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 20.962 (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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -522.891769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171078 (E_RNA) where: Base-Base interactions energy: -383.756 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.303 local terms energy: -161.111274 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 22.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -519.684976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.684976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202297 (E_RNA) where: Base-Base interactions energy: -378.095 where: short stacking energy: -158.129 Base-Backbone interact. energy: -1.531 local terms energy: -163.576379 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 23.517 (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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -514.345100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217606 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.686 local terms energy: -159.761230 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 19.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -516.217957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314531 (E_RNA) where: Base-Base interactions energy: -383.486 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.007 local terms energy: -151.821493 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 19.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -502.985898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.709825 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.254 local terms energy: -148.930226 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 23.724 (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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -498.729374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033171 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.003 local terms energy: -148.196279 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 18.304 (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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -476.432195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.432195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576183 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.018 local terms energy: -144.573280 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 20.144 (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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -479.861108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.553657 (E_RNA) where: Base-Base interactions energy: -354.584 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.221 local terms energy: -148.749213 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 23.693 (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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -463.698969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.698969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.660668 (E_RNA) where: Base-Base interactions energy: -338.096 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.098 local terms energy: -143.466351 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 17.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -442.638598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.638598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.035843 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.062 local terms energy: -127.222770 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 21.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -524.199248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031249 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -149.608 Base-Backbone interact. energy: -1.411 local terms energy: -164.241593 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 20.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -520.838710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.838710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940323 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.433 local terms energy: -154.028538 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 22.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -509.310629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.310629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100046 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.322 local terms energy: -150.499395 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 20.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -500.288338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.288338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891606 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -150.081 Base-Backbone interact. energy: -0.662 local terms energy: -143.034954 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 23.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -493.885529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.854448 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.039 local terms energy: -147.907879 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 20.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -497.061614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.061614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835604 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.135 local terms energy: -148.497800 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 19.774 (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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -462.504424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.840318 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.165 local terms energy: -137.949569 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 24.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -467.362994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.362994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.700782 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -144.245 Base-Backbone interact. energy: 2.071 local terms energy: -144.517409 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 26.338 (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: 146 Temperature: 1.300000 Total energy: -487.564123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.334566 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -145.753 Base-Backbone interact. energy: -2.105 local terms energy: -138.388348 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -450.823503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.823503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306821 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -130.218 Base-Backbone interact. energy: 0.235 local terms energy: -140.771083 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 22.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -514.696695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949561 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.211 local terms energy: -151.103842 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 20.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -518.362783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.362783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501877 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.005 local terms energy: -149.278826 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 17.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -510.698578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.698578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556595 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.020 local terms energy: -149.756651 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 24.858 (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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -504.904083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591213 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.222 local terms energy: -155.907431 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 21.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -492.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430682 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -147.042 Base-Backbone interact. energy: 1.306 local terms energy: -151.211544 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 23.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -495.916938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.916938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.479631 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.472 local terms energy: -142.460166 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 19.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -464.887880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.032605 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.784 local terms energy: -125.938648 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 21.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -465.822911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.822911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.773735 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.251 local terms energy: -145.006847 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 20.951 (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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -465.812374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.812374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328188 (E_RNA) where: Base-Base interactions energy: -343.345 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.494 local terms energy: -140.489407 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 18.516 (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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -452.686316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.686316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.568316 (E_RNA) where: Base-Base interactions energy: -342.126 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.179 local terms energy: -129.262870 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 18.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -521.330107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.330107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626916 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.007 local terms energy: -156.296607 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 18.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -507.968105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.968105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778754 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.497 local terms energy: -154.901010 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 20.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -520.442339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.442339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.314643 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.377 local terms energy: -156.666652 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 17.872 (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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -498.316257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.316257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574275 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.561 local terms energy: -152.395511 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 24.258 (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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -501.466861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067742 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.063 local terms energy: -147.766584 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 21.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -489.013114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.013114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.874928 (E_RNA) where: Base-Base interactions energy: -363.223 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.473 local terms energy: -147.178568 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 21.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -488.374710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.374710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.344009 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.017 local terms energy: -148.190435 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 18.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -447.831624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.831624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.142902 (E_RNA) where: Base-Base interactions energy: -337.875 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.262 local terms energy: -133.005869 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 23.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -462.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.261256 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.396 local terms energy: -125.770158 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 19.743 (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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -457.150385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.150385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.596717 (E_RNA) where: Base-Base interactions energy: -348.926 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.089 local terms energy: -127.581496 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 19.446 (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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -524.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.312912 (E_RNA) where: Base-Base interactions energy: -386.024 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.014 local terms energy: -159.274929 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 20.707 (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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -523.498978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.335752 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.110 local terms energy: -158.493840 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 17.837 (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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -502.024206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.282889 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -143.928 Base-Backbone interact. energy: -1.192 local terms energy: -148.697735 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 19.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -507.582379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.582379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269710 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.140 local terms energy: -158.718060 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 20.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -492.057075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.057075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495866 (E_RNA) where: Base-Base interactions energy: -357.737 where: short stacking energy: -136.563 Base-Backbone interact. energy: -1.559 local terms energy: -154.199838 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 21.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -487.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024216 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.143 local terms energy: -150.969974 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 25.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -486.923809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.946427 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.024 local terms energy: -140.721619 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 25.023 (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: 149 Temperature: 1.250000 Total energy: -485.658149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931674 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.602 local terms energy: -142.223942 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 23.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -483.384325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.384325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.347347 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.766 local terms energy: -144.887663 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 20.963 (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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -463.183577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.183577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632773 (E_RNA) where: Base-Base interactions energy: -351.068 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.699 local terms energy: -133.264088 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 20.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -518.666210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379572 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.031 local terms energy: -148.899282 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 20.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -516.063557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647532 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.005 local terms energy: -158.297798 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 19.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -503.319555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.319555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.664183 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.040 local terms energy: -152.228967 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 19.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -489.067562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097177 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.009 local terms energy: -151.470423 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 19.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -506.447862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.447862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941617 (E_RNA) where: Base-Base interactions energy: -382.882 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.012 local terms energy: -144.047420 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 20.494 (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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -495.777376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450108 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.005 local terms energy: -152.655247 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 18.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -480.980998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.980998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.088113 (E_RNA) where: Base-Base interactions energy: -359.351 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.138 local terms energy: -140.598721 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 19.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -463.183734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.183734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.347107 (E_RNA) where: Base-Base interactions energy: -347.686 where: short stacking energy: -136.155 Base-Backbone interact. energy: 0.564 local terms energy: -138.225158 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 22.163 (S_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: 150 Temperature: 1.300000 Total energy: -448.625397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.625397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.543223 (E_RNA) where: Base-Base interactions energy: -330.869 where: short stacking energy: -114.738 Base-Backbone interact. energy: 0.553 local terms energy: -137.228030 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -458.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.840787 (E_RNA) where: Base-Base interactions energy: -336.617 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.004 local terms energy: -144.219789 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 22.127 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -522.748293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066467 (E_RNA) where: Base-Base interactions energy: -378.814 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.014 local terms energy: -165.238950 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 21.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -519.894163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.894163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404188 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.064 local terms energy: -150.886264 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 19.510 (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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -505.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453233 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.490 local terms energy: -151.300073 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 18.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -523.843194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.369180 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.007 local terms energy: -157.368789 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 22.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -498.176067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.763364 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.292 local terms energy: -150.230372 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 18.587 (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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -477.399654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.399654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.318182 (E_RNA) where: Base-Base interactions energy: -351.531 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.496 local terms energy: -144.291806 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 18.919 (S_DIST_RNA) chem. 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: -481.137463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.497305 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.246 local terms energy: -133.840705 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 25.360 (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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -477.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.859751 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.179 local terms energy: -129.531511 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 19.716 (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: 151 Temperature: 1.300000 Total energy: -466.125791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199770 (E_RNA) where: Base-Base interactions energy: -345.585 where: short stacking energy: -135.681 Base-Backbone interact. energy: -1.725 local terms energy: -138.889621 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 20.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -449.604837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.604837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.589930 (E_RNA) where: Base-Base interactions energy: -335.211 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.545 local terms energy: -132.834398 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 18.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -537.338099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445291 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.037 local terms energy: -158.260867 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 19.107 (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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -515.387299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.387299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.018279 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -145.661 Base-Backbone interact. energy: 0.370 local terms energy: -145.819619 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 19.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -529.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889177 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.003 local terms energy: -151.978614 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 21.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -503.643858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.643858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.147459 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.001 local terms energy: -159.794428 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 24.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -495.787243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.787243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.889817 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -140.669 Base-Backbone interact. energy: -1.513 local terms energy: -153.764921 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 20.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -483.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648225 (E_RNA) where: Base-Base interactions energy: -360.872 where: short stacking energy: -141.838 Base-Backbone interact. energy: -1.658 local terms energy: -142.118153 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 21.011 (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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -477.726768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.726768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730185 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.047 local terms energy: -133.508219 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 20.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -465.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.016577 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -136.940 Base-Backbone interact. energy: -1.238 local terms energy: -132.522411 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 21.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -451.233996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.233996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.161375 (E_RNA) where: Base-Base interactions energy: -348.458 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.210 local terms energy: -121.493386 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 18.927 (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: 152 Temperature: 1.350000 Total energy: -451.346913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.346913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.788962 (E_RNA) where: Base-Base interactions energy: -348.029 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.742 local terms energy: -125.018460 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 22.442 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -538.809510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.809510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.605197 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.175 local terms energy: -157.423046 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 17.796 (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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -532.069166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.830158 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.054 local terms energy: -151.399899 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 19.761 (S_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: 153 Temperature: 1.000000 Total energy: -530.435251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.435251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703255 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.004 local terms energy: -159.218597 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 21.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -496.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759052 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.075 local terms energy: -140.756782 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 21.429 (S_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: 153 Temperature: 1.100000 Total energy: -505.125449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.125449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.435706 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -155.461 Base-Backbone interact. energy: -1.148 local terms energy: -155.695652 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 23.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -486.993038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.117063 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.006 local terms energy: -138.112229 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 23.124 (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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -477.213544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.213544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.288643 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.013 local terms energy: -144.117720 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 17.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -471.553499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.553499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.087927 (E_RNA) where: Base-Base interactions energy: -352.258 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.644 local terms energy: -137.185928 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 18.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -469.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209988 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.379 local terms energy: -154.054729 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 19.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -445.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358613 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.492 local terms energy: -124.488441 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 16.341 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -534.705540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492683 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.070 local terms energy: -157.973765 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 20.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -526.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283179 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.285 local terms energy: -151.861679 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 18.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -513.100915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.624468 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.116 local terms energy: -151.492298 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 21.524 (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: 154 Temperature: 1.050000 Total energy: -499.804047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.804047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.217998 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.762 local terms energy: -150.260080 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 21.414 (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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -496.686859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.686859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.153042 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.606 local terms energy: -162.488624 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 21.466 (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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -494.323296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.323296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491469 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.812 local terms energy: -154.237474 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 22.168 (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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -475.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.560130 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.132 local terms energy: -130.987544 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 20.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -465.746401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.746401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.053004 (E_RNA) where: Base-Base interactions energy: -332.494 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.005 local terms energy: -152.553874 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 19.307 (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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -460.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154548 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.033 local terms energy: -132.233773 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 18.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -447.854931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.854931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.953094 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.029 local terms energy: -119.706185 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 20.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -532.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804206 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.032 local terms energy: -158.260955 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 18.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -522.648005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.440702 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.065 local terms energy: -155.212608 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 23.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -512.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739338 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.764 local terms energy: -161.242054 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 21.279 (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: 155 Temperature: 1.050000 Total energy: -505.267889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125120 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.098 local terms energy: -152.403977 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 20.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -499.063000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.390371 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.284 local terms energy: -149.334850 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 19.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -507.138628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045884 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.311 local terms energy: -156.129020 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 20.907 (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: 155 Temperature: 1.200000 Total energy: -480.446230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.446230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.689802 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.043 local terms energy: -148.407356 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 18.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -467.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.938291 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.007 local terms energy: -131.284406 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 19.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -462.466076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.466076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.921212 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -128.932 Base-Backbone interact. energy: 0.214 local terms energy: -139.607395 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 21.455 (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: 155 Temperature: 1.350000 Total energy: -440.651304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.651304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.199090 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -130.419 Base-Backbone interact. energy: -1.385 local terms energy: -126.786831 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 19.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -541.708484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.708484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041801 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -160.774 Base-Backbone interact. energy: 1.945 local terms energy: -154.020248 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 19.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -510.152435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.152435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.496458 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -156.606 Base-Backbone interact. energy: 0.066 local terms energy: -153.007210 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 23.344 (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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -502.687363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863566 (E_RNA) where: Base-Base interactions energy: -374.076 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.013 local terms energy: -146.775090 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 18.176 (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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -505.054322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.054322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.870724 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.192 local terms energy: -141.131184 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 19.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -498.051589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.051589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.073387 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.748 local terms energy: -148.150178 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 21.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -481.849911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725111 (E_RNA) where: Base-Base interactions energy: -359.388 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.050 local terms energy: -143.287203 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 20.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -477.199333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.199333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.441972 (E_RNA) where: Base-Base interactions energy: -346.855 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.120 local terms energy: -153.467029 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 23.243 (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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -449.696113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.696113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.155696 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.064 local terms energy: -139.217104 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 20.460 (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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -456.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.614438 (E_RNA) where: Base-Base interactions energy: -344.194 where: short stacking energy: -135.978 Base-Backbone interact. energy: 0.226 local terms energy: -134.646361 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 22.467 (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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -439.036005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.036005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.424835 (E_RNA) where: Base-Base interactions energy: -325.710 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.051 local terms energy: -132.664029 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 19.389 (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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -535.552877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.552877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015547 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.140 local terms energy: -153.225350 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -520.266058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.560989 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.016 local terms energy: -161.526197 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 19.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -497.015353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.015353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756696 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.002 local terms energy: -145.490176 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 20.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -493.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195074 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.269 local terms energy: -150.937482 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 22.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -497.693744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.693744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617581 (E_RNA) where: Base-Base interactions energy: -358.326 where: short stacking energy: -145.892 Base-Backbone interact. energy: -1.660 local terms energy: -158.631596 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 20.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -504.018076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678078 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.012 local terms energy: -145.803735 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 18.660 (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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -467.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542835 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.135 local terms energy: -139.368799 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 21.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -467.790544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.790544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.884234 (E_RNA) where: Base-Base interactions energy: -349.395 where: short stacking energy: -138.315 Base-Backbone interact. energy: 0.813 local terms energy: -139.302330 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 20.094 (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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -456.608849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.608849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.377630 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.108 local terms energy: -121.171204 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 23.769 (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: 157 Temperature: 1.350000 Total energy: -452.590976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.590976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.327668 (E_RNA) where: Base-Base interactions energy: -346.113 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.495 local terms energy: -129.719059 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 23.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -518.062938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.062938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672465 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.033 local terms energy: -158.093532 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 22.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -529.713232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178493 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.003 local terms energy: -152.006717 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 21.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -518.033627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550412 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -153.035 Base-Backbone interact. energy: -1.080 local terms energy: -153.142411 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 20.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -498.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142054 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.054 local terms energy: -149.045827 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 21.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -497.475727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.523185 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.206 local terms energy: -140.795387 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 22.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -493.475862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.201897 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.333 local terms energy: -156.009720 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 21.726 (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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -478.537439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547530 (E_RNA) where: Base-Base interactions energy: -360.734 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.115 local terms energy: -135.698367 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 18.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -466.133565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.615466 (E_RNA) where: Base-Base interactions energy: -341.441 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.012 local terms energy: -143.162674 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 18.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -455.145677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000731 (E_RNA) where: Base-Base interactions energy: -339.300 where: short stacking energy: -126.609 Base-Backbone interact. energy: -0.578 local terms energy: -137.122680 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 21.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -466.763728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.763728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.635977 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -139.562 Base-Backbone interact. energy: -1.238 local terms energy: -144.731527 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 24.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -526.220780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593755 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.002 local terms energy: -158.179245 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 18.373 (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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -518.784604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.784604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235622 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.026 local terms energy: -153.042955 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 22.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -507.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338026 (E_RNA) where: Base-Base interactions energy: -370.258 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.001 local terms energy: -159.079059 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 21.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -509.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315238 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.068 local terms energy: -154.203426 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 21.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -491.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.608879 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.633 local terms energy: -155.013514 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 22.770 (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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -492.027246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.027246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714615 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.002 local terms energy: -139.842502 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 20.687 (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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -471.264508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.264508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811671 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.459 local terms energy: -138.034950 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 23.547 (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: 159 Temperature: 1.250000 Total energy: -484.971732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.971732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.723029 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -140.484 Base-Backbone interact. energy: 0.161 local terms energy: -139.037394 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 21.751 (S_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: 159 Temperature: 1.300000 Total energy: -455.218919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.218919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.619480 (E_RNA) where: Base-Base interactions energy: -334.418 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.053 local terms energy: -139.147859 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 18.401 (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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -465.038332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.038332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179279 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -131.738 Base-Backbone interact. energy: -0.010 local terms energy: -134.149900 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 19.141 (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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -529.908474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149941 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.021 local terms energy: -158.377562 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 20.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -513.819930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.489494 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.005 local terms energy: -160.559966 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 23.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -507.165545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.165545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356541 (E_RNA) where: Base-Base interactions energy: -386.479 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.875874 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 22.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -509.452104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160427 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -150.909 Base-Backbone interact. energy: -1.184 local terms energy: -154.266791 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 19.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -488.116892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553696 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.029 local terms energy: -144.481501 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 18.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -474.395725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.241273 (E_RNA) where: Base-Base interactions energy: -361.780 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.142 local terms energy: -134.319433 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 21.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -478.952941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.952941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.515215 (E_RNA) where: Base-Base interactions energy: -349.271 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.034 local terms energy: -146.210386 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 16.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -481.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288668 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.857 local terms energy: -142.252094 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 22.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -458.752442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.752442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096299 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.088 local terms energy: -141.188734 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 19.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -452.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443734 (E_RNA) where: Base-Base interactions energy: -344.390 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.031 local terms energy: -128.022501 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 19.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -519.629789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479085 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.118 local terms energy: -161.507421 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 19.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -521.736708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.736708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776023 (E_RNA) where: Base-Base interactions energy: -388.318 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.172 local terms energy: -156.286032 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 23.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -508.251818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.635085 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.762 local terms energy: -152.101756 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 22.383 (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: 161 Temperature: 1.050000 Total energy: -500.822515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.822515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403220 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.292 local terms energy: -146.157901 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 22.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -488.920500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.770539 (E_RNA) where: Base-Base interactions energy: -363.247 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.335 local terms energy: -146.188537 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 20.850 (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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -485.108989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.108989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.512933 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -144.758 Base-Backbone interact. energy: 0.502 local terms energy: -147.617680 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 21.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -478.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340602 (E_RNA) where: Base-Base interactions energy: -357.975 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.108 local terms energy: -143.257816 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 23.318 (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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -459.041049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.280821 (E_RNA) where: Base-Base interactions energy: -336.423 where: short stacking energy: -119.869 Base-Backbone interact. energy: 0.894 local terms energy: -144.752252 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 21.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -467.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.271584 (E_RNA) where: Base-Base interactions energy: -349.852 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.575 local terms energy: -136.843943 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 19.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -459.542867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.542867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.749143 (E_RNA) where: Base-Base interactions energy: -342.261 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.487 local terms energy: -138.000969 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 21.206 (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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -526.809416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101974 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.418 local terms energy: -164.941006 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 25.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -510.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738163 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.003 local terms energy: -152.500684 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 20.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -515.850880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.769694 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -148.829 Base-Backbone interact. energy: -1.277 local terms energy: -156.505895 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 20.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -505.866008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259717 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.871 local terms energy: -146.674931 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 19.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -488.164225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.164225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186668 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.006 local terms energy: -155.086627 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 23.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -483.890686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.890686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.707743 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -142.411 Base-Backbone interact. energy: 1.414 local terms energy: -149.519041 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 25.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -474.131839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.131839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846049 (E_RNA) where: Base-Base interactions energy: -359.920 where: short stacking energy: -141.609 Base-Backbone interact. energy: 0.352 local terms energy: -136.277372 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 21.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -453.694966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.694966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.003127 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.465 local terms energy: -133.000922 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 23.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -457.111618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.111618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.248241 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -131.673 Base-Backbone interact. energy: -1.805 local terms energy: -134.160527 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 22.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -455.808099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906503 (E_RNA) where: Base-Base interactions energy: -345.897 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.784 local terms energy: -132.225426 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 23.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -524.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.762258 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.959 local terms energy: -155.427293 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 18.004 (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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -518.974066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147636 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.633 local terms energy: -147.058308 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -511.703663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886244 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.476 local terms energy: -160.829850 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 19.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -503.197291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.197291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.251109 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.011 local terms energy: -146.256762 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 20.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -499.096355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.096355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955934 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.008 local terms energy: -159.625296 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 20.860 (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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -478.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.431431 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.072 local terms energy: -138.920187 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -481.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765238 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.811 local terms energy: -150.633783 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 23.318 (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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -463.302127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.302127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.256841 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.280 local terms energy: -127.547291 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 22.955 (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: 163 Temperature: 1.300000 Total energy: -459.855908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.855908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840937 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -137.434 Base-Backbone interact. energy: -1.880 local terms energy: -134.589752 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 21.985 (S_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: 163 Temperature: 1.350000 Total energy: -451.177508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.177508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175630 (E_RNA) where: Base-Base interactions energy: -341.731 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.140 local terms energy: -132.304570 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 22.998 (S_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: 164 Temperature: 0.900000 Total energy: -537.282017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824170 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.283 local terms energy: -161.807085 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 20.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -514.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653455 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.053 local terms energy: -154.750314 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 25.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -500.154950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.597768 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.004 local terms energy: -150.630845 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 19.443 (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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -496.689543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.689543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936433 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.033 local terms energy: -156.054084 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 21.247 (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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -488.192652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.282258 (E_RNA) where: Base-Base interactions energy: -357.181 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.008 local terms energy: -151.092971 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 20.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -493.337799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554996 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.952 local terms energy: -144.064912 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 22.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -453.585638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.585638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.555775 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -136.572 Base-Backbone interact. energy: 0.189 local terms energy: -132.672511 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 17.970 (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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -475.793983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.793983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490074 (E_RNA) where: Base-Base interactions energy: -372.048 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.489 local terms energy: -127.953506 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 24.696 (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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -445.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.756677 (E_RNA) where: Base-Base interactions energy: -320.801 where: short stacking energy: -131.258 Base-Backbone interact. energy: -0.060 local terms energy: -142.894898 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 17.914 (S_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: 164 Temperature: 1.350000 Total energy: -433.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425240 (E_RNA) where: Base-Base interactions energy: -332.896 where: short stacking energy: -131.008 Base-Backbone interact. energy: 0.469 local terms energy: -121.998615 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 21.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -534.920668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726912 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -156.226 Base-Backbone interact. energy: 0.072 local terms energy: -150.788451 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 18.806 (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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -509.191199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.823683 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -141.638 Base-Backbone interact. energy: -1.643 local terms energy: -167.653104 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 20.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -514.149840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.149840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284882 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.041 local terms energy: -142.922468 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 22.135 (S_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: 165 Temperature: 1.050000 Total energy: -494.954436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.221190 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.004 local terms energy: -147.151303 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 21.267 (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: 165 Temperature: 1.100000 Total energy: -496.482782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.482782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.025972 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -136.169 Base-Backbone interact. energy: -1.331 local terms energy: -157.883162 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 21.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -466.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507055 (E_RNA) where: Base-Base interactions energy: -344.371 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.226 local terms energy: -142.909682 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 20.562 (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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -478.578090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.578090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233178 (E_RNA) where: Base-Base interactions energy: -363.782 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.097 local terms energy: -134.354152 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 19.655 (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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -472.698088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.698088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.413699 (E_RNA) where: Base-Base interactions energy: -346.524 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.088 local terms energy: -148.801006 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 22.716 (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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -465.975368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.975368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.644548 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.084 local terms energy: -140.141270 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -442.344038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.344038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.873774 (E_RNA) where: Base-Base interactions energy: -336.878 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.587 local terms energy: -125.409231 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 20.530 (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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -523.188949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882474 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.882 local terms energy: -152.276862 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 20.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -528.830801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387760 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.283 local terms energy: -153.202590 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 21.557 (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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -514.747333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.600235 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.555 local terms energy: -160.570342 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 21.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -502.374684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475279 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.007 local terms energy: -154.510431 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 22.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -485.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.088097 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.785 local terms energy: -133.741633 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -481.732717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.732717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.960478 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.007 local terms energy: -145.215959 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 21.228 (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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -485.770610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.108999 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.542 local terms energy: -144.064527 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 20.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -469.966795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.966795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.762406 (E_RNA) where: Base-Base interactions energy: -353.216 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.029 local terms energy: -137.517793 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 20.796 (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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -460.226085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.226085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425130 (E_RNA) where: Base-Base interactions energy: -350.745 where: short stacking energy: -135.951 Base-Backbone interact. energy: -0.045 local terms energy: -129.635813 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 20.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -440.429088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.429088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.851529 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.003 local terms energy: -133.894863 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 22.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -517.005188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.132944 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.025 local terms energy: -155.678254 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 21.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -515.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.173925 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.736 local terms energy: -155.699439 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 21.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -519.217358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.699231 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.027 local terms energy: -144.106453 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 17.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -509.908131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.908131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958479 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -154.144 Base-Backbone interact. energy: 1.308 local terms energy: -151.218178 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 22.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -486.957024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414931 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.509 local terms energy: -135.367695 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 23.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -479.378255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.378255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.138002 (E_RNA) where: Base-Base interactions energy: -350.036 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.027 local terms energy: -149.075564 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -477.774513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.772717 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.174 local terms energy: -135.835983 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 22.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -464.504786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.504786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.410864 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.102 local terms energy: -134.454492 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 19.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -463.844785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.523418 (E_RNA) where: Base-Base interactions energy: -345.941 where: short stacking energy: -139.101 Base-Backbone interact. energy: 0.577 local terms energy: -138.159165 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -440.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.183603 (E_RNA) where: Base-Base interactions energy: -337.607 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.007 local terms energy: -122.570158 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 20.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -524.616487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316430 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -153.656 Base-Backbone interact. energy: -1.076 local terms energy: -162.899644 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 21.700 (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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -522.184620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318216 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.140 local terms energy: -156.344279 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 20.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -534.499366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.499366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.460878 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.618 local terms energy: -164.175653 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 18.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -513.526039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.337602 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.006 local terms energy: -149.908011 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 21.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -496.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216920 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.402 local terms energy: -155.166634 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 19.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -499.783558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.875506 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.063 local terms energy: -154.163977 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 21.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -479.934282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.934282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565184 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.002 local terms energy: -146.580293 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 19.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -454.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.715058 (E_RNA) where: Base-Base interactions energy: -345.389 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.028 local terms energy: -129.297926 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 19.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -465.530520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.880324 (E_RNA) where: Base-Base interactions energy: -331.651 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.428 local terms energy: -149.801287 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -456.379910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.379910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.828291 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.443 local terms energy: -131.009731 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 22.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -522.695967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.075626 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.386 local terms energy: -163.050266 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 22.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -525.578077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.578077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151015 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.029 local terms energy: -148.907910 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 19.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -517.245562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575609 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.032 local terms energy: -141.926923 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 20.330 (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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -494.271880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491711 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.051 local terms energy: -148.294145 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 20.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -504.552161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.552161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.985099 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.094 local terms energy: -144.752550 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 19.433 (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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -484.663563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569656 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -146.172 Base-Backbone interact. energy: -1.331 local terms energy: -148.675948 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 21.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -489.567580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781893 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.118 local terms energy: -143.046846 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 20.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -469.577128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.577128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.413689 (E_RNA) where: Base-Base interactions energy: -359.214 where: short stacking energy: -144.813 Base-Backbone interact. energy: 0.038 local terms energy: -130.238330 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 19.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -451.238736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.238736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.315048 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -131.353 Base-Backbone interact. energy: -1.432 local terms energy: -131.177122 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 21.076 (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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -448.098052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.098052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.668404 (E_RNA) where: Base-Base interactions energy: -345.557 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.076 local terms energy: -127.035084 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 24.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -537.086331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.086331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466978 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.178 local terms energy: -148.275715 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 21.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -517.540371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.540371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.582308 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.006 local terms energy: -161.931482 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 23.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -520.335308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.335308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969659 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.123 local terms energy: -149.926375 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 16.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -498.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.566577 (E_RNA) where: Base-Base interactions energy: -360.674 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.019 local terms energy: -158.873577 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 21.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -495.717218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.717218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.944236 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.287 local terms energy: -156.143779 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 22.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -497.023362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029847 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -155.595 Base-Backbone interact. energy: -1.042 local terms energy: -147.760561 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 20.006 (S_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: 170 Temperature: 1.200000 Total energy: -475.529585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506755 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.244 local terms energy: -140.565976 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 18.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -463.349222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.349222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.212820 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.536 local terms energy: -139.732015 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 20.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -474.230450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.230450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.311977 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.401 local terms energy: -142.157840 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 18.082 (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: 170 Temperature: 1.350000 Total energy: -458.381759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.381759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.694421 (E_RNA) where: Base-Base interactions energy: -347.659 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.199 local terms energy: -129.836245 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 19.313 (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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -536.606445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.606445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709197 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.519 local terms energy: -157.092022 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 20.103 (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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -526.912549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.935880 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.292 local terms energy: -143.833254 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 20.023 (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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -511.005668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.005668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077479 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.003 local terms energy: -162.554761 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 22.072 (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: 171 Temperature: 1.050000 Total energy: -508.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.950372 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.298 local terms energy: -139.525344 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 20.882 (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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -497.388114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.388114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.726046 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.500 local terms energy: -151.434259 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 25.338 (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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -486.101937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.101937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966052 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.107 local terms energy: -133.819818 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 22.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -467.719173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.222693 (E_RNA) where: Base-Base interactions energy: -344.369 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.286 local terms energy: -141.567078 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 18.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -466.815492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.815492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509406 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.324 local terms energy: -125.059660 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 20.694 (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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -462.690793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.690793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.153547 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -143.836 Base-Backbone interact. energy: 0.604 local terms energy: -130.491739 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 22.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -441.789833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.789833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.243485 (E_RNA) where: Base-Base interactions energy: -334.531 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.598 local terms energy: -129.113670 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 22.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -545.005001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764920 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.032 local terms energy: -158.484614 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 20.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -526.896902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.896902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526694 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.094 local terms energy: -151.880757 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 20.630 (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: 172 Temperature: 1.000000 Total energy: -531.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869025 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.055 local terms energy: -152.441654 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 22.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -495.764786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.334715 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.990 local terms energy: -146.002885 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 23.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -491.081802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.683687 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -146.335 Base-Backbone interact. energy: -1.433 local terms energy: -143.545767 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 20.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -479.550940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.550940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617554 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.030 local terms energy: -144.215225 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 21.067 (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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -481.617099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.617099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.513231 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.574 local terms energy: -145.057811 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 17.896 (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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -464.921042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.921042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604633 (E_RNA) where: Base-Base interactions energy: -348.372 where: short stacking energy: -138.410 Base-Backbone interact. energy: 1.566 local terms energy: -135.798778 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 17.684 (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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -470.328866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.328866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867929 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -137.657 Base-Backbone interact. energy: 1.518 local terms energy: -145.584574 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 24.539 (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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -449.400354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.400354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.289711 (E_RNA) where: Base-Base interactions energy: -341.309 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.586 local terms energy: -128.394895 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 20.889 (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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -534.864392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.864392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333696 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.082 local terms energy: -164.830372 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 18.469 (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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -527.492564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315986 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.010 local terms energy: -159.600461 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 24.823 (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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -531.556165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.556165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398768 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.024 local terms energy: -153.250634 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 20.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -521.082500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.082500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795760 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.492 local terms energy: -151.235074 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 17.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -496.816093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.816093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193430 (E_RNA) where: Base-Base interactions energy: -372.925 where: short stacking energy: -146.410 Base-Backbone interact. energy: -1.259 local terms energy: -145.010021 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 22.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -478.430232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359942 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.193 local terms energy: -134.995395 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 23.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -473.109301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.109301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.426024 (E_RNA) where: Base-Base interactions energy: -348.347 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.169 local terms energy: -141.910226 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 17.317 (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: 173 Temperature: 1.250000 Total energy: -473.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.431056 (E_RNA) where: Base-Base interactions energy: -348.177 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.062 local terms energy: -145.192174 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 19.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -459.033080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.033080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644736 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.591 local terms energy: -135.081389 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 18.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -452.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281009 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -132.470 Base-Backbone interact. energy: 0.104 local terms energy: -131.873186 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 25.013 (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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -529.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.588114 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.017 local terms energy: -158.133134 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 21.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -532.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472771 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.115 local terms energy: -153.389279 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 21.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -512.874934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925774 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.388 local terms energy: -142.893835 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 20.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -507.961541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.961541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.389976 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.166 local terms energy: -155.043210 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 21.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -489.036760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969110 (E_RNA) where: Base-Base interactions energy: -361.694 where: short stacking energy: -138.033 Base-Backbone interact. energy: 0.640 local terms energy: -144.915229 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 16.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -497.682286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.682286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.655180 (E_RNA) where: Base-Base interactions energy: -384.519 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.188 local terms energy: -133.948175 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 20.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -484.506251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.506251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.734166 (E_RNA) where: Base-Base interactions energy: -358.347 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.612 local terms energy: -143.775630 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 18.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -475.202594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.202594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.092921 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.690 local terms energy: -137.355734 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 21.890 (S_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: 174 Temperature: 1.300000 Total energy: -460.857092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.857092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464998 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -127.270 Base-Backbone interact. energy: -0.587 local terms energy: -134.986610 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 23.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -454.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.731241 (E_RNA) where: Base-Base interactions energy: -341.179 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.294 local terms energy: -132.257978 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 18.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -536.723394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.209433 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.598 local terms energy: -166.423549 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 19.486 (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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -534.054694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213155 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.096 local terms energy: -156.465906 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 20.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -518.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336194 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -159.247 Base-Backbone interact. energy: -1.083 local terms energy: -156.424016 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 21.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -499.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472227 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -149.434 Base-Backbone interact. energy: -0.378 local terms energy: -141.918567 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 24.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -491.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.445926 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.150 local terms energy: -148.061920 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 20.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -493.339254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486024 (E_RNA) where: Base-Base interactions energy: -375.580 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.064 local terms energy: -138.842213 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 21.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -472.682431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721707 (E_RNA) where: Base-Base interactions energy: -361.684 where: short stacking energy: -143.895 Base-Backbone interact. energy: 0.900 local terms energy: -133.937329 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 22.039 (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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -455.762372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.762372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041144 (E_RNA) where: Base-Base interactions energy: -343.718 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.011 local terms energy: -130.312296 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 18.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -463.657011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.657011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.449325 (E_RNA) where: Base-Base interactions energy: -344.868 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.513 local terms energy: -143.068329 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 24.792 (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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -442.357386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.357386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.161877 (E_RNA) where: Base-Base interactions energy: -326.391 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.355 local terms energy: -134.416328 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 18.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -536.492756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879367 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.300 local terms energy: -159.799514 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 17.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -529.185346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.248648 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.292 local terms energy: -156.280364 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 21.063 (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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -507.388081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752649 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -151.021 Base-Backbone interact. energy: 0.023 local terms energy: -152.879413 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 22.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -512.404370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.404370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976637 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.025 local terms energy: -151.974283 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 20.572 (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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -502.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115919 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.011 local terms energy: -152.843252 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 20.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -473.551216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.551216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940340 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -146.228 Base-Backbone interact. energy: 0.438 local terms energy: -134.282104 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 19.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -477.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.308739 (E_RNA) where: Base-Base interactions energy: -367.228 where: short stacking energy: -148.761 Base-Backbone interact. energy: 2.358 local terms energy: -134.438507 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 21.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -465.667230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.590729 (E_RNA) where: Base-Base interactions energy: -353.691 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.024 local terms energy: -134.875866 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 22.923 (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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -474.199268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.199268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221304 (E_RNA) where: Base-Base interactions energy: -350.186 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.057 local terms energy: -141.977828 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 18.022 (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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -457.126052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.126052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.689292 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.940 local terms energy: -122.324655 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 20.563 (S_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: 177 Temperature: 0.900000 Total energy: -530.597529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262168 (E_RNA) where: Base-Base interactions energy: -395.741 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.135 local terms energy: -153.386818 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 18.665 (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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -517.077499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.781977 (E_RNA) where: Base-Base interactions energy: -375.428 where: short stacking energy: -155.791 Base-Backbone interact. energy: -1.877 local terms energy: -158.476819 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 18.704 (S_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: 177 Temperature: 1.000000 Total energy: -522.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617172 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.223 local terms energy: -150.923089 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 20.706 (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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -506.055545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328931 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.002 local terms energy: -154.860213 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -502.451367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.337316 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.015 local terms energy: -148.900123 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 21.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -481.669543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.669543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543057 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.016 local terms energy: -143.556679 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 18.874 (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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -471.858757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.858757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.227811 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -146.328 Base-Backbone interact. energy: 1.009 local terms energy: -143.812985 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 20.369 (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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -468.973227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.973227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339324 (E_RNA) where: Base-Base interactions energy: -358.393 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.226 local terms energy: -130.720527 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 20.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -463.415337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.965459 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -131.598 Base-Backbone interact. energy: -1.614 local terms energy: -131.251772 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 19.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -453.960276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.960276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062253 (E_RNA) where: Base-Base interactions energy: -335.693 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.321 local terms energy: -137.048312 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 19.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -530.347642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.347642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172644 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.779 local terms energy: -171.420705 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 24.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -518.599699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414996 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.027 local terms energy: -144.322947 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 20.815 (S_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: -512.938651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.938651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636722 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.033 local terms energy: -144.954002 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 20.698 (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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -501.849624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.127931 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -149.510 Base-Backbone interact. energy: 0.961 local terms energy: -151.070652 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 20.278 (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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -492.904235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.904235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.859886 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.661 local terms energy: -150.844037 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 19.956 (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: 178 Temperature: 1.150000 Total energy: -487.093016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016091 (E_RNA) where: Base-Base interactions energy: -367.782 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.180 local terms energy: -139.054359 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 19.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -497.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.042455 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.671 local terms energy: -149.925195 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 23.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -457.602409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.602409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797784 (E_RNA) where: Base-Base interactions energy: -336.628 where: short stacking energy: -124.774 Base-Backbone interact. energy: -1.174 local terms energy: -138.995945 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 19.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -450.183329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.183329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754919 (E_RNA) where: Base-Base interactions energy: -326.134 where: short stacking energy: -128.967 Base-Backbone interact. energy: 1.025 local terms energy: -144.646120 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 19.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -457.858757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.858757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.689792 (E_RNA) where: Base-Base interactions energy: -340.983 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.346 local terms energy: -136.361197 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 19.831 (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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -526.987709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912791 (E_RNA) where: Base-Base interactions energy: -394.946 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.622 local terms energy: -153.344562 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 21.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -521.952962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.764117 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.181 local terms energy: -151.768857 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 22.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -511.881210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.881210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028888 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.151 local terms energy: -144.436229 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 18.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -505.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728395 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -148.026 Base-Backbone interact. energy: 0.079 local terms energy: -149.054594 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 19.069 (S_DIST_RNA) chem. 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: -497.953864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748035 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.955 local terms energy: -151.229425 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 21.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -497.507333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178124 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.010 local terms energy: -136.303106 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 20.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -483.123460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.123460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477444 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.112 local terms energy: -125.087030 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 21.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -467.758982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.758982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772126 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -136.926 Base-Backbone interact. energy: -0.167 local terms energy: -141.237962 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 21.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -464.985337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.985337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610674 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.047 local terms energy: -134.594412 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 23.625 (S_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: 179 Temperature: 1.350000 Total energy: -454.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563489 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.380 local terms energy: -129.664207 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 18.191 (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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -529.911341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.023496 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -155.056 Base-Backbone interact. energy: -1.262 local terms energy: -167.403729 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 23.112 (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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -517.669059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667396 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.127 local terms energy: -144.976771 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 19.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -508.347516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.347516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.393405 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -147.000 Base-Backbone interact. energy: 1.337 local terms energy: -152.933996 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 22.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -503.621884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.621884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583877 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -152.548 Base-Backbone interact. energy: 0.904 local terms energy: -154.966831 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 21.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -481.017936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.535207 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.003 local terms energy: -136.412194 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 20.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -489.956073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.956073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.890113 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.044 local terms energy: -146.894743 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 19.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -468.469596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.609928 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.357 local terms energy: -136.308392 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 18.140 (S_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: 180 Temperature: 1.250000 Total energy: -466.183546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.183546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.979029 (E_RNA) where: Base-Base interactions energy: -352.864 where: short stacking energy: -143.145 Base-Backbone interact. energy: 1.369 local terms energy: -136.484744 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 21.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -453.982637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.982637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.717274 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.029 local terms energy: -129.357746 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 20.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -455.809420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.524391 (E_RNA) where: Base-Base interactions energy: -354.428 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.520 local terms energy: -123.576314 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 22.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -524.710789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.063590 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -152.738 Base-Backbone interact. energy: -1.983 local terms energy: -166.397206 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 20.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -523.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596653 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.027 local terms energy: -146.943028 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 19.242 (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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -504.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.662675 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -150.284 Base-Backbone interact. energy: 1.925 local terms energy: -155.492460 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 24.808 (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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -493.542644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849015 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.725 local terms energy: -146.324464 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 21.306 (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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -495.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709674 (E_RNA) where: Base-Base interactions energy: -368.825 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.046 local terms energy: -149.838980 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 23.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -489.776967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137432 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.710 local terms energy: -139.502939 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 20.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -483.811119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.252617 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.007 local terms energy: -147.483841 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 19.441 (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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -467.885443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.885443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046531 (E_RNA) where: Base-Base interactions energy: -346.466 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.137 local terms energy: -145.443184 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 24.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -466.406591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.118262 (E_RNA) where: Base-Base interactions energy: -345.624 where: short stacking energy: -132.841 Base-Backbone interact. energy: -0.009 local terms energy: -138.485255 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 17.712 (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: 181 Temperature: 1.350000 Total energy: -465.692354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717986 (E_RNA) where: Base-Base interactions energy: -367.838 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.321 local terms energy: -123.559314 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 26.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -534.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490067 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.177 local terms energy: -153.242637 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 20.865 (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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -511.937401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400836 (E_RNA) where: Base-Base interactions energy: -370.148 where: short stacking energy: -150.747 Base-Backbone interact. energy: -1.690 local terms energy: -162.562219 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 22.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -509.929929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.929929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.701453 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.047 local terms energy: -150.560807 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 18.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -511.072794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.547985 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.717 local terms energy: -164.963747 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 21.475 (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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -505.786360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.786360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.904535 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.385 local terms energy: -146.374821 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 23.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -483.048204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.048204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437779 (E_RNA) where: Base-Base interactions energy: -369.188 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.591 local terms energy: -134.658210 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 21.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -470.761348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933982 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.059 local terms energy: -127.800009 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -472.301174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899504 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -138.108 Base-Backbone interact. energy: 0.058 local terms energy: -133.086775 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 21.598 (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: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -460.108101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.108101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897859 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -129.116 Base-Backbone interact. energy: 1.607 local terms energy: -132.008816 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 17.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -447.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.375920 (E_RNA) where: Base-Base interactions energy: -327.603 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.202 local terms energy: -140.570503 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 20.565 (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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -530.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454337 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.083 local terms energy: -158.158737 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 21.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -521.606665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.606665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397570 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.004 local terms energy: -159.641436 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 21.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -520.525819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.525819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404479 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.317 local terms energy: -149.381696 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -513.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.863990 (E_RNA) where: Base-Base interactions energy: -379.520 where: short stacking energy: -141.081 Base-Backbone interact. energy: -0.067 local terms energy: -155.276161 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 21.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -494.980653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.221188 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.040 local terms energy: -146.809683 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 19.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -472.950773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853717 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.410 local terms energy: -144.159776 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 21.903 (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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -475.604298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474527 (E_RNA) where: Base-Base interactions energy: -349.881 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.261 local terms energy: -147.332254 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 21.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -460.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.399199 (E_RNA) where: Base-Base interactions energy: -338.317 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.417 local terms energy: -141.665204 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 19.628 (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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -460.805879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.805879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.177267 (E_RNA) where: Base-Base interactions energy: -344.233 where: short stacking energy: -130.938 Base-Backbone interact. energy: 0.512 local terms energy: -141.456110 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 24.371 (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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -451.865579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.865579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.414219 (E_RNA) where: Base-Base interactions energy: -347.418 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.046 local terms energy: -123.949948 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 19.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -525.538738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.538738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457984 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -160.078 Base-Backbone interact. energy: -1.714 local terms energy: -157.488210 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 22.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -523.376571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955195 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.538 local terms energy: -159.388905 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 22.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -526.068365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.068365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876861 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.149 local terms energy: -151.229209 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 20.808 (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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -506.138360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.138360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261497 (E_RNA) where: Base-Base interactions energy: -378.048 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.817 local terms energy: -149.396595 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 22.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -503.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883771 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -149.934 Base-Backbone interact. energy: 0.177 local terms energy: -150.939388 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 22.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -475.370688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.370688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.072957 (E_RNA) where: Base-Base interactions energy: -352.586 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.141 local terms energy: -140.345778 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 17.702 (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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -468.484788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.484788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347783 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -137.028 Base-Backbone interact. energy: -1.438 local terms energy: -137.135150 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 22.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -502.042731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.555782 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -146.006 Base-Backbone interact. energy: 0.392 local terms energy: -155.539585 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 23.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -474.591632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704176 (E_RNA) where: Base-Base interactions energy: -345.649 where: short stacking energy: -141.622 Base-Backbone interact. energy: -1.095 local terms energy: -148.960033 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 21.113 (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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -453.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.237225 (E_RNA) where: Base-Base interactions energy: -343.439 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.129 local terms energy: -130.669001 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 20.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -515.810616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.810616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363079 (E_RNA) where: Base-Base interactions energy: -372.442 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.996 local terms energy: -159.925585 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 17.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -531.063519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.063519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650086 (E_RNA) where: Base-Base interactions energy: -398.330 where: short stacking energy: -155.029 Base-Backbone interact. energy: 0.190 local terms energy: -154.509593 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 21.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -515.161173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.161173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662181 (E_RNA) where: Base-Base interactions energy: -387.203 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.169 local terms energy: -149.290171 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 21.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -494.100007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.100007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.878910 (E_RNA) where: Base-Base interactions energy: -368.692 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.520 local terms energy: -142.666951 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -492.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.900564 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -141.955 Base-Backbone interact. energy: -1.351 local terms energy: -145.474899 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 19.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -477.383093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.383093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.672260 (E_RNA) where: Base-Base interactions energy: -351.922 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.006 local terms energy: -143.744337 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 18.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -466.915716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.915716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452961 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.058 local terms energy: -144.358646 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 20.537 (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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -470.077254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712744 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.116 local terms energy: -131.900755 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 23.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -473.558945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602439 (E_RNA) where: Base-Base interactions energy: -349.997 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.048 local terms energy: -142.556719 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 19.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -443.771500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.771500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.472388 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.054 local terms energy: -136.588091 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 23.701 (S_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: 186 Temperature: 0.900000 Total energy: -530.900458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.900458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.517316 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.031 local terms energy: -163.631681 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 21.617 (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: 186 Temperature: 0.950000 Total energy: -517.003888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091096 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.104 local terms energy: -148.984197 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 21.087 (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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -509.914505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.379855 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.074 local terms energy: -145.695285 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 22.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -507.057026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.838344 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.445 local terms energy: -156.048431 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 26.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -501.688458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.821525 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -144.519 Base-Backbone interact. energy: -1.623 local terms energy: -150.472703 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 22.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -497.471593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.471593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587866 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.025 local terms energy: -147.519647 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 20.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -465.057718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.057718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228371 (E_RNA) where: Base-Base interactions energy: -352.968 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.132 local terms energy: -133.127774 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 21.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -472.629413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.249060 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.020 local terms energy: -131.147835 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 21.620 (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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -459.649105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.649105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.435010 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.824 local terms energy: -129.509181 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 20.786 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -459.083767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.083767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041698 (E_RNA) where: Base-Base interactions energy: -336.610 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.031 local terms energy: -145.400971 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 22.958 (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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -541.865771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.865771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888587 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.073 local terms energy: -160.851919 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 19.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -525.508740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509604 (E_RNA) where: Base-Base interactions energy: -381.379 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.366 local terms energy: -164.764360 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 21.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -515.135609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332329 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.891 local terms energy: -160.596848 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 20.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -505.643022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.643022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912527 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.220 local terms energy: -145.984039 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 21.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -500.397310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.397310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444474 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -147.933 Base-Backbone interact. energy: 0.368 local terms energy: -152.400396 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 20.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -486.537878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.415515 (E_RNA) where: Base-Base interactions energy: -357.638 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.383 local terms energy: -150.394682 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 21.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -466.387807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.387807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520321 (E_RNA) where: Base-Base interactions energy: -349.491 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.111 local terms energy: -136.918516 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 20.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -454.329766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.329766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.441661 (E_RNA) where: Base-Base interactions energy: -337.438 where: short stacking energy: -137.176 Base-Backbone interact. energy: -1.041 local terms energy: -140.962480 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 25.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -476.987934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.987934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.541584 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.295 local terms energy: -134.202154 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 19.554 (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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -452.362581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.362581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626313 (E_RNA) where: Base-Base interactions energy: -327.954 where: short stacking energy: -130.615 Base-Backbone interact. energy: -1.259 local terms energy: -140.412722 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 17.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -537.074438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.074438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754065 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.058 local terms energy: -160.438160 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 18.680 (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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -523.110688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.110688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737194 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.017 local terms energy: -166.744689 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 20.627 (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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -518.218482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774472 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.070 local terms energy: -152.927488 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 19.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -513.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204977 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -140.893 Base-Backbone interact. energy: 0.023 local terms energy: -151.829683 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 20.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -497.474531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.235657 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.530 local terms energy: -158.985395 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 19.761 (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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -488.263056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.263056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508704 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -139.598 Base-Backbone interact. energy: -1.448 local terms energy: -145.540171 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 15.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -471.601578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.601578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.453627 (E_RNA) where: Base-Base interactions energy: -361.636 where: short stacking energy: -137.844 Base-Backbone interact. energy: 1.330 local terms energy: -132.147854 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 20.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -472.159996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.159996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506973 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.024 local terms energy: -143.629962 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 18.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -471.688189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.688189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629724 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.601 local terms energy: -138.312725 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 21.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -448.575575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.904360 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.068 local terms energy: -124.264712 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 20.329 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -521.841246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884137 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -151.619 Base-Backbone interact. energy: 0.443 local terms energy: -147.412827 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 20.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -516.278655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277026 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.641 local terms energy: -146.517216 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 19.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -516.460454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007636 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.007 local terms energy: -151.790008 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 19.547 (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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -503.633708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025836 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.088 local terms energy: -151.318365 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 19.392 (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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -499.875734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.059257 (E_RNA) where: Base-Base interactions energy: -372.457 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.098 local terms energy: -149.504783 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -492.025875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.025875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.505151 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.462 local terms energy: -145.674458 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 19.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -474.095637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.095637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.675755 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.045 local terms energy: -134.657256 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 24.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -462.045454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448841 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -126.438 Base-Backbone interact. energy: 0.945 local terms energy: -147.819355 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 25.403 (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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -446.087918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.087918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.804480 (E_RNA) where: Base-Base interactions energy: -350.782 where: short stacking energy: -135.839 Base-Backbone interact. energy: -0.395 local terms energy: -116.627761 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 21.717 (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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -448.722538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.722538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530537 (E_RNA) where: Base-Base interactions energy: -337.559 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.027 local terms energy: -131.944517 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 20.808 (S_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: 190 Temperature: 0.900000 Total energy: -529.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.274913 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.045 local terms energy: -155.610778 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 24.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -515.672046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721958 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.651 local terms energy: -149.442553 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 21.050 (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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -514.194227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.194227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397598 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.076 local terms energy: -155.253248 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 21.203 (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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -486.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224945 (E_RNA) where: Base-Base interactions energy: -360.207 where: short stacking energy: -137.861 Base-Backbone interact. energy: -1.163 local terms energy: -147.854654 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 22.509 (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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -500.782955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.675792 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.002 local terms energy: -146.313481 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 20.893 (S_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: 190 Temperature: 1.150000 Total energy: -484.712377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.913453 (E_RNA) where: Base-Base interactions energy: -363.970 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.812 local terms energy: -144.131560 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 24.201 (S_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: 190 Temperature: 1.200000 Total energy: -471.284289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.284289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698298 (E_RNA) where: Base-Base interactions energy: -345.814 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.772 local terms energy: -144.112463 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 19.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -471.948956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.948956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784808 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.024 local terms energy: -148.107186 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 22.836 (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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -449.563762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.563762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.247931 (E_RNA) where: Base-Base interactions energy: -342.512 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.556 local terms energy: -129.179713 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 22.684 (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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -453.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.831161 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.453 local terms energy: -124.990365 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 17.451 (S_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: 191 Temperature: 0.900000 Total energy: -534.074911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.074911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.672652 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.152 local terms energy: -158.639507 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 18.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -524.160053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.160053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720957 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.033 local terms energy: -153.734382 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 22.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -506.998601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326077 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.412 local terms energy: -155.553306 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 22.327 (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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -508.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498784 (E_RNA) where: Base-Base interactions energy: -378.574 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.064 local terms energy: -147.860057 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -481.378406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.378406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434400 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.183 local terms energy: -142.419195 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 24.056 (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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -485.310924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.045281 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -149.485 Base-Backbone interact. energy: 0.110 local terms energy: -149.565931 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 19.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -483.858426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.858426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582465 (E_RNA) where: Base-Base interactions energy: -369.173 where: short stacking energy: -136.089 Base-Backbone interact. energy: 0.212 local terms energy: -134.620820 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 19.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -465.720286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.720286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869580 (E_RNA) where: Base-Base interactions energy: -348.321 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.005 local terms energy: -141.543441 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 24.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -464.837208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.784213 (E_RNA) where: Base-Base interactions energy: -355.470 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.011 local terms energy: -128.303681 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 18.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -452.448519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.679036 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.094 local terms energy: -137.169852 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 18.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -527.093184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.093184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.800467 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.076 local terms energy: -151.504765 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 20.707 (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: 192 Temperature: 0.950000 Total energy: -526.449183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.897912 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.055 local terms energy: -157.183766 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 22.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -511.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774223 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.006 local terms energy: -153.345832 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 21.427 (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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -501.643977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471416 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.004 local terms energy: -155.372200 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 20.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -493.943721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.943721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875973 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.006 local terms energy: -148.884352 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 20.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -494.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.958578 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.009 local terms energy: -133.529701 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 18.480 (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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -484.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.926995 (E_RNA) where: Base-Base interactions energy: -360.221 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.508 local terms energy: -147.198237 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 23.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -475.264227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.264227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102524 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.016 local terms energy: -142.014377 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 21.838 (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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -459.928253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.928253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.813560 (E_RNA) where: Base-Base interactions energy: -342.709 where: short stacking energy: -136.515 Base-Backbone interact. energy: -1.137 local terms energy: -135.967708 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 19.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -452.951711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.974296 (E_RNA) where: Base-Base interactions energy: -333.616 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.209 local terms energy: -144.149772 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 25.023 (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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -523.889331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.889331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132178 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -146.932 Base-Backbone interact. energy: -1.103 local terms energy: -172.571807 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 25.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -528.601527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068724 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.199 local terms energy: -163.935144 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 22.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -518.664110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525500 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.070 local terms energy: -149.199969 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 22.861 (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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -495.289488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.289488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620077 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.016 local terms energy: -142.652351 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 20.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -504.409296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.409296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209021 (E_RNA) where: Base-Base interactions energy: -366.330 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.973 local terms energy: -160.906208 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 23.800 (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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -497.663520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.663520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000606 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.602 local terms energy: -142.990462 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 21.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -467.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008527 (E_RNA) where: Base-Base interactions energy: -348.301 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.389 local terms energy: -140.318521 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 21.084 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -463.579246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.579246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.497913 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.417 local terms energy: -127.842857 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 17.919 (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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -480.576761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.576761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554221 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.004 local terms energy: -144.912231 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 17.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -463.481245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.481245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232061 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.062 local terms energy: -132.123257 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 22.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -524.425378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533192 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.362 local terms energy: -157.305837 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 22.108 (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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -521.585723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399784 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.041 local terms energy: -159.964403 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 18.814 (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: 194 Temperature: 1.000000 Total energy: -511.016293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627840 (E_RNA) where: Base-Base interactions energy: -381.757 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.101 local terms energy: -152.769460 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 23.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -498.118238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.118238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.354608 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.004 local terms energy: -153.623517 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 22.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -496.490770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.490770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576333 (E_RNA) where: Base-Base interactions energy: -367.201 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.008 local terms energy: -151.367091 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 22.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -486.898682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.898682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.803075 (E_RNA) where: Base-Base interactions energy: -359.637 where: short stacking energy: -139.561 Base-Backbone interact. energy: 0.126 local terms energy: -150.292968 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 22.904 (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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -472.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.982352 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.644 local terms energy: -128.090267 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 19.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -467.480167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.480167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116187 (E_RNA) where: Base-Base interactions energy: -348.348 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.386 local terms energy: -139.382544 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 20.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -466.752290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392693 (E_RNA) where: Base-Base interactions energy: -347.381 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.002 local terms energy: -141.009686 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 21.640 (S_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: 194 Temperature: 1.350000 Total energy: -459.340758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.340758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.647681 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.685 local terms energy: -138.754525 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 21.307 (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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -525.670790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.670790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049995 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.096 local terms energy: -149.854428 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 20.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -510.341952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.341952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407627 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.451 local terms energy: -152.949350 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 19.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -503.934875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.934875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868563 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.278 local terms energy: -155.476311 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 25.934 (S_DIST_RNA) chem. 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: -511.299099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976631 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.440 local terms energy: -155.100872 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 18.678 (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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -499.287054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.287054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787571 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -143.942 Base-Backbone interact. energy: -1.813 local terms energy: -149.828202 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 24.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -499.868584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113045 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.169 local terms energy: -155.210085 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 18.244 (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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -487.787846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.787846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529932 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.629 local terms energy: -137.368313 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 18.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -461.086088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.159466 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.108 local terms energy: -140.072479 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 20.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -470.241418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.241418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989378 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.013 local terms energy: -138.763155 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 23.748 (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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -458.420119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.420119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827982 (E_RNA) where: Base-Base interactions energy: -344.322 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.010 local terms energy: -132.495773 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 18.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -537.111351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.111351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366533 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.517 local terms energy: -151.233300 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 20.255 (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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -515.556754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.116898 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.005 local terms energy: -157.552760 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 23.560 (S_DIST_RNA) chem. 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: -505.086270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.697242 (E_RNA) where: Base-Base interactions energy: -363.043 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.004 local terms energy: -162.650259 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 20.611 (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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -506.421395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.421395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782465 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.024 local terms energy: -155.459133 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 20.361 (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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -487.969142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.969142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.057098 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.258 local terms energy: -143.799173 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 19.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -506.405706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655956 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.528 local terms energy: -151.953599 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 18.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -479.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116844 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.631 local terms energy: -137.822309 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 22.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -477.139119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.139119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622305 (E_RNA) where: Base-Base interactions energy: -358.601 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.258 local terms energy: -138.763297 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 20.483 (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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -466.062852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.813859 (E_RNA) where: Base-Base interactions energy: -341.204 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.220 local terms energy: -143.390053 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 18.751 (S_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: 196 Temperature: 1.350000 Total energy: -446.375182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.375182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.026714 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -128.149 Base-Backbone interact. energy: -0.010 local terms energy: -134.095341 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 21.652 (S_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: 197 Temperature: 0.900000 Total energy: -520.054898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779951 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.058 local terms energy: -155.845587 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 22.725 (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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -513.439233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046325 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.009 local terms energy: -155.879388 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 21.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -510.651129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.719392 (E_RNA) where: Base-Base interactions energy: -381.143 where: short stacking energy: -155.670 Base-Backbone interact. energy: -2.252 local terms energy: -152.323546 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 25.068 (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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -500.209781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669632 (E_RNA) where: Base-Base interactions energy: -373.355 where: short stacking energy: -151.887 Base-Backbone interact. energy: 1.139 local terms energy: -146.452979 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 18.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -499.620578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.657723 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.050 local terms energy: -153.351097 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 20.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -481.824066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.824066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764699 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.001 local terms energy: -136.871662 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 21.941 (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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -482.922373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147029 (E_RNA) where: Base-Base interactions energy: -359.848 where: short stacking energy: -142.201 Base-Backbone interact. energy: -1.833 local terms energy: -141.466048 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 20.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -465.219117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.219117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.615453 (E_RNA) where: Base-Base interactions energy: -347.344 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.330 local terms energy: -138.942037 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 21.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -465.365099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.365099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.216426 (E_RNA) where: Base-Base interactions energy: -343.802 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.003 local terms energy: -143.412243 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 21.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -449.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500824 (E_RNA) where: Base-Base interactions energy: -347.671 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.093 local terms energy: -124.737201 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 22.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -528.377002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276228 (E_RNA) where: Base-Base interactions energy: -378.679 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.125 local terms energy: -169.472472 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 19.899 (S_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: 198 Temperature: 0.950000 Total energy: -524.583348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.583348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203971 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.055 local terms energy: -151.836464 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 19.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -519.690077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944373 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.098 local terms energy: -155.355461 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 18.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -501.863393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632624 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -152.108 Base-Backbone interact. energy: -2.042 local terms energy: -146.230720 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 21.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -483.768911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.768911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.615141 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -145.852 Base-Backbone interact. energy: -2.084 local terms energy: -134.181217 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 24.846 (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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -477.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835292 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.241 local terms energy: -145.897773 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 17.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -474.279888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.279888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580489 (E_RNA) where: Base-Base interactions energy: -349.569 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.083 local terms energy: -142.929207 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 18.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -475.579582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.579582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531431 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.480 local terms energy: -141.549584 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 25.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -458.163573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.163573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387495 (E_RNA) where: Base-Base interactions energy: -343.982 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.615 local terms energy: -135.791159 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 22.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -448.039163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.039163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.757611 (E_RNA) where: Base-Base interactions energy: -342.507 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.008 local terms energy: -122.242586 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 16.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -517.447473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.447473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124520 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.131 local terms energy: -153.175495 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -530.852033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031125 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.067 local terms energy: -152.038478 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 22.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -517.802071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.802071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458092 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.190 local terms energy: -150.715640 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 19.656 (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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -494.175095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.263144 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.009 local terms energy: -140.748411 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 19.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -494.738604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584826 (E_RNA) where: Base-Base interactions energy: -366.736 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.285 local terms energy: -147.564787 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 19.846 (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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -492.980609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227539 (E_RNA) where: Base-Base interactions energy: -365.087 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.010 local terms energy: -150.130345 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 22.247 (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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -471.834281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112359 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.297 local terms energy: -146.775198 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 23.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -470.634697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.634697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.792660 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -141.231 Base-Backbone interact. energy: -1.252 local terms energy: -143.938169 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 21.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -464.089522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.089522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197145 (E_RNA) where: Base-Base interactions energy: -343.737 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.135 local terms energy: -140.325219 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 20.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -447.005895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.005895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.547546 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -130.410 Base-Backbone interact. energy: 0.081 local terms energy: -134.809354 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 16.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -522.401773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508065 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -153.162 Base-Backbone interact. energy: 0.658 local terms energy: -157.451053 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -514.669340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.669340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567748 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.476 local terms energy: -152.875109 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 19.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -505.752571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838497 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.731 local terms energy: -153.353755 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 19.086 (S_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: 200 Temperature: 1.050000 Total energy: -505.111852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.111852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.720349 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.827 local terms energy: -149.555451 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 21.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -500.495107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.251585 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.059 local terms energy: -136.846321 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 19.756 (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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -471.538373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.538373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.479209 (E_RNA) where: Base-Base interactions energy: -350.710 where: short stacking energy: -138.502 Base-Backbone interact. energy: -1.265 local terms energy: -137.504781 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 17.941 (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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -469.110157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.944087 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -143.340 Base-Backbone interact. energy: 0.469 local terms energy: -140.340524 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 24.834 (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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -460.433699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.433699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.025011 (E_RNA) where: Base-Base interactions energy: -348.476 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.016 local terms energy: -132.532981 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 20.591 (S_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: 200 Temperature: 1.300000 Total energy: -461.233230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.233230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.446208 (E_RNA) where: Base-Base interactions energy: -352.960 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.045 local terms energy: -129.441035 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 21.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -438.234014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.234014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.496671 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.049 local terms energy: -121.693846 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 20.263 (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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -518.122145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.122145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.691686 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.006 local terms energy: -154.116106 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 23.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -503.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.346667 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.361 local terms energy: -150.595506 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 22.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -505.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.121681 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.512 local terms energy: -157.945067 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 23.361 (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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -512.481630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808546 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.016 local terms energy: -145.596735 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 20.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -491.901114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.901114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.175470 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.016 local terms energy: -139.934082 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 18.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -474.909527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.909527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601980 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.796 local terms energy: -137.548728 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 21.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -473.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254073 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -133.675 Base-Backbone interact. energy: 0.911 local terms energy: -134.209796 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -463.257636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.265933 (E_RNA) where: Base-Base interactions energy: -336.014 where: short stacking energy: -137.445 Base-Backbone interact. energy: -1.016 local terms energy: -147.235816 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 21.008 (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: 201 Temperature: 1.300000 Total energy: -461.098918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.098918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.233509 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.550 local terms energy: -135.221210 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 23.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -452.505470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.505470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.708871 (E_RNA) where: Base-Base interactions energy: -335.379 where: short stacking energy: -138.486 Base-Backbone interact. energy: 0.185 local terms energy: -140.514558 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 23.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -519.275793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.400811 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.031 local terms energy: -153.459228 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 21.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -512.439192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.201215 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -157.886 Base-Backbone interact. energy: -1.364 local terms energy: -148.382319 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 23.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -513.160214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.160214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709786 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.468 local terms energy: -152.114695 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 20.550 (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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -494.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742934 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.696 local terms energy: -151.226431 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 18.945 (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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -510.733476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.733476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.931066 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.035 local terms energy: -157.357775 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 25.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -484.624687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839703 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.809 local terms energy: -140.408531 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 21.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -494.195074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.020788 (E_RNA) where: Base-Base interactions energy: -364.261 where: short stacking energy: -144.042 Base-Backbone interact. energy: 0.837 local terms energy: -153.596473 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 22.826 (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: 202 Temperature: 1.250000 Total energy: -486.296443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054570 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -141.380 Base-Backbone interact. energy: 1.250 local terms energy: -139.385255 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 21.758 (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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -458.531527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.531527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913022 (E_RNA) where: Base-Base interactions energy: -341.374 where: short stacking energy: -126.561 Base-Backbone interact. energy: 0.028 local terms energy: -136.566896 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 19.381 (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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -461.047094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.047094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.782523 (E_RNA) where: Base-Base interactions energy: -358.868 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.012 local terms energy: -125.902547 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 23.735 (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: 203 Temperature: 0.900000 Total energy: -514.415042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842886 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.008 local terms energy: -151.036506 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 21.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -513.912333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.039292 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.087 local terms energy: -144.911132 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 24.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -522.523537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501117 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.136 local terms energy: -153.838627 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 22.978 (S_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: -507.285540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.285540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785519 (E_RNA) where: Base-Base interactions energy: -375.748 where: short stacking energy: -157.360 Base-Backbone interact. energy: -1.338 local terms energy: -152.700011 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 22.500 (S_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: 203 Temperature: 1.100000 Total energy: -487.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510692 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.447 local terms energy: -145.075575 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 20.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -487.044625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.044625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.065055 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.106 local terms energy: -143.892977 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 19.020 (S_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: 203 Temperature: 1.200000 Total energy: -480.067772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.067772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865460 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -145.901 Base-Backbone interact. energy: 0.690 local terms energy: -140.281880 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 21.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -466.036020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.036020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.608475 (E_RNA) where: Base-Base interactions energy: -340.702 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.052 local terms energy: -148.853942 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 23.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -460.987722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.987722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069643 (E_RNA) where: Base-Base interactions energy: -344.381 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.535 local terms energy: -142.153131 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 26.082 (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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -452.680767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.394485 (E_RNA) where: Base-Base interactions energy: -333.866 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.397 local terms energy: -141.131633 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 22.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -531.583673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677492 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.307 local terms energy: -148.646622 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 18.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -511.269638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.269638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744157 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.237 local terms energy: -156.471628 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 21.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -514.738383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.738383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621242 (E_RNA) where: Base-Base interactions energy: -378.417 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.478 local terms energy: -158.726429 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 22.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -508.751160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650961 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.121 local terms energy: -153.686681 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 21.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -492.626983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.626983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603621 (E_RNA) where: Base-Base interactions energy: -373.080 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.619 local terms energy: -139.905377 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 20.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -494.108798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089367 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.037 local terms energy: -132.587962 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 24.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -471.626531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.626531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.493153 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.043 local terms energy: -133.359204 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 21.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -474.776306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.776306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451236 (E_RNA) where: Base-Base interactions energy: -349.512 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.228 local terms energy: -147.711305 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 22.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -463.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.674619 (E_RNA) where: Base-Base interactions energy: -359.880 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.101 local terms energy: -125.693325 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 22.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -431.300521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.300521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260599 (E_RNA) where: Base-Base interactions energy: -331.029 where: short stacking energy: -119.761 Base-Backbone interact. energy: 0.659 local terms energy: -124.890507 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 23.960 (S_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: 205 Temperature: 0.900000 Total energy: -519.797791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.797791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.284699 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.012 local terms energy: -152.086434 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 21.487 (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: 205 Temperature: 0.950000 Total energy: -511.669782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.669782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.742866 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.593 local terms energy: -155.561138 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 26.073 (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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -506.515545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.515545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435662 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.180 local terms energy: -155.962714 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 20.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -499.617093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.617093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717754 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.034 local terms energy: -150.720507 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 21.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -487.339670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.339670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080070 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.049 local terms energy: -151.406188 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 23.740 (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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -481.735825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.735825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.577830 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -138.331 Base-Backbone interact. energy: 0.056 local terms energy: -144.042070 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 18.842 (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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -474.947883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104310 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.032 local terms energy: -125.174477 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 22.156 (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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -462.446319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.446319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.882374 (E_RNA) where: Base-Base interactions energy: -334.444 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.026 local terms energy: -149.412770 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 21.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -455.637023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.637023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714854 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.096 local terms energy: -134.828400 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 23.078 (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: 205 Temperature: 1.350000 Total energy: -438.763091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.847111 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.645 local terms energy: -134.630053 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 23.084 (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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -531.714569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098577 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.359 local terms energy: -161.195941 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 19.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -506.333421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.333421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566365 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -148.359 Base-Backbone interact. energy: 0.139 local terms energy: -146.012250 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 23.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -526.475819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.475819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028113 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.014 local terms energy: -162.119923 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 19.552 (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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -493.225026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.225026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.963280 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.016 local terms energy: -153.412360 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 19.738 (S_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: 206 Temperature: 1.100000 Total energy: -492.047840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.017951 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.034 local terms energy: -148.189844 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 21.970 (S_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: 206 Temperature: 1.150000 Total energy: -491.508337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764834 (E_RNA) where: Base-Base interactions energy: -371.449 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.085 local terms energy: -138.230915 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 18.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -471.601661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.601661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073717 (E_RNA) where: Base-Base interactions energy: -354.312 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.009 local terms energy: -140.753261 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 23.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -459.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.104984 (E_RNA) where: Base-Base interactions energy: -340.544 where: short stacking energy: -131.946 Base-Backbone interact. energy: -1.275 local terms energy: -139.285333 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 21.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -467.397997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.397997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.302770 (E_RNA) where: Base-Base interactions energy: -350.731 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.781 local terms energy: -136.790527 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 20.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -450.274798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.274798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689309 (E_RNA) where: Base-Base interactions energy: -345.828 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.166 local terms energy: -126.694738 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 22.415 (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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -529.165896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923860 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -157.546 Base-Backbone interact. energy: 0.837 local terms energy: -153.508164 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 18.758 (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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -519.341476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635902 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.034 local terms energy: -157.018569 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 19.294 (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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -506.173794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.173794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.138094 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.018 local terms energy: -146.277608 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 21.964 (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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -491.829457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.829457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.637805 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.074 local terms energy: -150.350831 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 19.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -489.268618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912923 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -152.266 Base-Backbone interact. energy: 0.577 local terms energy: -142.682859 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 20.644 (S_DIST_RNA) chem. 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: -479.333933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.333933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330447 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -145.250 Base-Backbone interact. energy: -1.646 local terms energy: -135.756410 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 18.997 (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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -482.577475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451161 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.675 local terms energy: -143.831293 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 24.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -480.568022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747648 (E_RNA) where: Base-Base interactions energy: -362.575 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.009 local terms energy: -141.163496 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 23.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -463.315785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.315785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126878 (E_RNA) where: Base-Base interactions energy: -346.900 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.855 local terms energy: -134.371967 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 18.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -450.317940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.317940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877310 (E_RNA) where: Base-Base interactions energy: -346.901 where: short stacking energy: -138.654 Base-Backbone interact. energy: 2.579 local terms energy: -124.555261 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 18.559 (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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -521.541260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.541260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237758 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.687 local terms energy: -152.380638 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 23.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -513.770839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.770839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.910175 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.351 local terms energy: -155.382051 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 19.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -504.706598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.706598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.541267 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.043 local terms energy: -150.284925 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 21.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -507.404733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.404733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531633 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.024 local terms energy: -144.389555 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 19.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -486.007634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702197 (E_RNA) where: Base-Base interactions energy: -354.680 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.008 local terms energy: -153.014210 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 21.695 (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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -487.554375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.554375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.549364 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.343 local terms energy: -145.629140 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 21.995 (S_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: -476.564668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067443 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.209 local terms energy: -139.868323 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 19.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -475.488459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.488459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919355 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.102 local terms energy: -140.803358 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 20.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -470.637604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.637604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367842 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -138.820 Base-Backbone interact. energy: 0.823 local terms energy: -142.242369 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 24.730 (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: 208 Temperature: 1.350000 Total energy: -433.294407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.294407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.887065 (E_RNA) where: Base-Base interactions energy: -327.748 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.958 local terms energy: -124.180859 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 19.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -531.945953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321112 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.021 local terms energy: -154.092829 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 18.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -513.617301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820794 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -149.948 Base-Backbone interact. energy: -1.218 local terms energy: -168.691977 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 22.203 (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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -518.639288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.963876 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.034 local terms energy: -150.126126 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 19.325 (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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -498.729512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365935 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.038 local terms energy: -150.200501 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 18.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -510.206113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.950744 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.007 local terms energy: -149.088881 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 19.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -492.509078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.509078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.178827 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -137.423 Base-Backbone interact. energy: 1.317 local terms energy: -153.272162 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 18.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -481.340568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.539720 (E_RNA) where: Base-Base interactions energy: -344.428 where: short stacking energy: -141.067 Base-Backbone interact. energy: 0.224 local terms energy: -154.336250 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -473.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498270 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.799 local terms energy: -138.984362 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 18.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -461.968302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.968302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079188 (E_RNA) where: Base-Base interactions energy: -335.685 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.017 local terms energy: -146.377023 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 20.111 (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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -431.505411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.505411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399190 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.185 local terms energy: -115.192574 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 20.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -532.829290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796718 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -153.710 Base-Backbone interact. energy: -1.029 local terms energy: -167.871519 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 20.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -524.950155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.950155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152900 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.175 local terms energy: -154.580941 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 19.203 (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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -520.327953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651646 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.003 local terms energy: -163.913517 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 22.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -510.395789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003084 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.012 local terms energy: -156.868479 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 19.607 (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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -515.477454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926390 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -152.870 Base-Backbone interact. energy: -1.087 local terms energy: -151.092386 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 21.449 (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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -489.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727160 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.030 local terms energy: -131.796602 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 19.442 (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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -482.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807235 (E_RNA) where: Base-Base interactions energy: -356.202 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.047 local terms energy: -146.558568 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 20.217 (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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -475.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836814 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.011 local terms energy: -141.590906 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 18.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -436.467690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.405197 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.210 local terms energy: -125.289941 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 20.938 (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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -446.206581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.206581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.889523 (E_RNA) where: Base-Base interactions energy: -340.106 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.087 local terms energy: -127.696001 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 21.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -531.178935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809096 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.013 local terms energy: -156.165151 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 20.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -530.655849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.655849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995726 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.192 local terms energy: -161.113710 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 20.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -501.323461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792673 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.056 local terms energy: -155.832991 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 21.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -501.097774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.097774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107566 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.297 local terms energy: -149.630205 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 22.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -489.678396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.678396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.303907 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.584 local terms energy: -150.399502 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 22.626 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -485.599656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.599656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.067648 (E_RNA) where: Base-Base interactions energy: -359.897 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.784 local terms energy: -146.386968 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 21.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -492.805529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076557 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.413 local terms energy: -139.217595 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 21.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -480.492526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.492526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.226795 (E_RNA) where: Base-Base interactions energy: -356.847 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.135 local terms energy: -146.244332 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 22.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -422.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473045 (E_RNA) where: Base-Base interactions energy: -303.341 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.076 local terms energy: -134.055800 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 14.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -444.821450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.821450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.775096 (E_RNA) where: Base-Base interactions energy: -341.315 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.025 local terms energy: -125.435333 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 21.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -534.078498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757759 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.506 local terms energy: -154.858356 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 17.679 (S_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: -516.452279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070846 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.352 local terms energy: -140.880404 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 22.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -526.266864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386398 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.254 local terms energy: -147.847433 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 20.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -512.323482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.323482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019470 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -157.496 Base-Backbone interact. energy: -1.365 local terms energy: -157.953703 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 22.696 (S_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: 212 Temperature: 1.100000 Total energy: -491.061289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188384 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -148.077 Base-Backbone interact. energy: 0.116 local terms energy: -138.102045 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 18.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -477.420266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.420266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684338 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -142.091 Base-Backbone interact. energy: -1.742 local terms energy: -153.721500 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 21.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -487.590362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.590362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.901375 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.308 local terms energy: -148.142441 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 20.311 (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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -473.856850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.856850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.220512 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.004 local terms energy: -142.135671 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 20.364 (S_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: 212 Temperature: 1.300000 Total energy: -448.345702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.390247 (E_RNA) where: Base-Base interactions energy: -328.930 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.084 local terms energy: -138.376824 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -425.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.230328 (E_RNA) where: Base-Base interactions energy: -313.319 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.009 local terms energy: -131.901577 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 19.849 (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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -544.378501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275135 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.704 local terms energy: -157.050067 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 20.897 (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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -527.674778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023629 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.002 local terms energy: -151.349058 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 21.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -518.565098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.097513 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.348 local terms energy: -154.599122 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 21.532 (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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -503.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578644 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.021 local terms energy: -161.557093 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 19.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -491.750660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446776 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.225 local terms energy: -144.725261 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 22.696 (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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -490.219569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994130 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -146.008 Base-Backbone interact. energy: 0.359 local terms energy: -147.888668 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 21.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -478.676483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.676483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672728 (E_RNA) where: Base-Base interactions energy: -353.830 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.301 local terms energy: -147.541367 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 22.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -464.142745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.142745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.449456 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -132.371 Base-Backbone interact. energy: -1.712 local terms energy: -147.531673 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 21.307 (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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -454.057862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.057862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.532101 (E_RNA) where: Base-Base interactions energy: -355.063 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.083 local terms energy: -120.385623 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 21.474 (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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -437.888156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.888156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.718196 (E_RNA) where: Base-Base interactions energy: -326.521 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.059 local terms energy: -134.138353 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 22.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -529.101025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203130 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.132 local terms energy: -159.171555 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 21.102 (S_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: 214 Temperature: 0.950000 Total energy: -537.791463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906199 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.611 local terms energy: -164.416286 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 20.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -520.165591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039558 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -147.185 Base-Backbone interact. energy: 0.110 local terms energy: -154.303573 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 18.874 (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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -507.323300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632002 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.019 local terms energy: -155.484095 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 20.309 (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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -492.944126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816901 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -143.305 Base-Backbone interact. energy: -1.172 local terms energy: -145.832306 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 19.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -464.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431003 (E_RNA) where: Base-Base interactions energy: -350.601 where: short stacking energy: -142.692 Base-Backbone interact. energy: -2.102 local terms energy: -135.727664 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 24.007 (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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -480.936015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411765 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.076 local terms energy: -126.430904 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 22.476 (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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -469.931926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.931926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.688293 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.801 local terms energy: -140.913088 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 22.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -472.690260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.922689 (E_RNA) where: Base-Base interactions energy: -343.119 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.518 local terms energy: -152.285896 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 23.232 (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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -450.509280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.509280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851555 (E_RNA) where: Base-Base interactions energy: -331.141 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.034 local terms energy: -133.676341 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 14.342 (S_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: 215 Temperature: 0.900000 Total energy: -534.053954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206217 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.004 local terms energy: -160.985509 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 19.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -524.825046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233808 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.011 local terms energy: -149.844966 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 23.409 (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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -508.212852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690781 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.002 local terms energy: -147.914455 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 22.478 (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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -504.757487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020877 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -153.228 Base-Backbone interact. energy: -1.267 local terms energy: -155.232426 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 23.263 (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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -497.208188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381141 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -152.699 Base-Backbone interact. energy: -1.445 local terms energy: -153.306509 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 24.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -481.718508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.718508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872021 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.010 local terms energy: -134.590853 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 23.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -476.751889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674180 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.081 local terms energy: -150.810534 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 19.922 (S_DIST_RNA) chem. 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: -459.526550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.526550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.714982 (E_RNA) where: Base-Base interactions energy: -335.909 where: short stacking energy: -137.366 Base-Backbone interact. energy: -1.300 local terms energy: -142.505645 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 20.188 (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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -467.141449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.141449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.908408 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.408 local terms energy: -131.785038 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -451.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.643997 (E_RNA) where: Base-Base interactions energy: -326.122 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.011 local terms energy: -143.511500 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 18.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -536.228692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.448558 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.005 local terms energy: -165.396968 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 21.220 (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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -520.132936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637080 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.013 local terms energy: -159.487773 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 22.504 (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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -507.578540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.578540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056009 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -148.383 Base-Backbone interact. energy: -1.377 local terms energy: -157.529190 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 24.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -494.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.401293 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.155 local terms energy: -143.115211 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 17.213 (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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -500.456764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.456764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298687 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.102 local terms energy: -148.909855 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -483.812674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.812674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033606 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -137.030 Base-Backbone interact. energy: 0.028 local terms energy: -132.015005 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 19.221 (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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -486.159591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.159591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907672 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.291 local terms energy: -139.393361 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 20.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -468.572873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.572873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383882 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.097 local terms energy: -122.384366 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 19.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -471.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474832 (E_RNA) where: Base-Base interactions energy: -359.785 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.018 local terms energy: -133.671225 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 21.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -451.944375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.944375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.996621 (E_RNA) where: Base-Base interactions energy: -348.062 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.010 local terms energy: -124.924754 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 21.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -523.814606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.814606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358016 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.006 local terms energy: -154.080261 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 23.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -519.392488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.392488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645779 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -148.509 Base-Backbone interact. energy: 2.311 local terms energy: -165.534083 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 20.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -515.316394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.316394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590799 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.093 local terms energy: -151.870910 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 20.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -512.929041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676720 (E_RNA) where: Base-Base interactions energy: -384.877 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.013 local terms energy: -148.786808 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 20.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -497.988332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.988332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081018 (E_RNA) where: Base-Base interactions energy: -367.128 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.179 local terms energy: -147.774366 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 17.093 (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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -483.749430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.749430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566521 (E_RNA) where: Base-Base interactions energy: -353.118 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.013 local terms energy: -151.435376 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 20.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -470.705269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.705269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.921011 (E_RNA) where: Base-Base interactions energy: -356.997 where: short stacking energy: -142.724 Base-Backbone interact. energy: 0.020 local terms energy: -133.944389 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 20.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -459.977020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199984 (E_RNA) where: Base-Base interactions energy: -331.028 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.002 local terms energy: -148.169918 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 19.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -463.952391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484540 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.001 local terms energy: -125.478218 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 22.532 (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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -451.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.945767 (E_RNA) where: Base-Base interactions energy: -334.670 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.120 local terms energy: -136.155601 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 19.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -531.750178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431015 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.015 local terms energy: -153.432487 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 18.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -510.853862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.853862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399189 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.130 local terms energy: -152.752923 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 19.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -524.021604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227968 (E_RNA) where: Base-Base interactions energy: -399.632 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.044 local terms energy: -146.552426 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 22.206 (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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -511.203710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051108 (E_RNA) where: Base-Base interactions energy: -380.512 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.082 local terms energy: -152.457031 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 21.847 (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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -492.342845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.033541 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -151.456 Base-Backbone interact. energy: -1.047 local terms energy: -151.471991 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 20.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -480.954173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112632 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.081 local terms energy: -137.089301 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 23.158 (S_DIST_RNA) chem. 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: -486.755650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.755650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.696634 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -137.753 Base-Backbone interact. energy: -0.703 local terms energy: -155.541123 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 17.941 (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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -478.347675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.347675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942188 (E_RNA) where: Base-Base interactions energy: -365.072 where: short stacking energy: -151.886 Base-Backbone interact. energy: 2.202 local terms energy: -138.071947 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 22.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -473.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910813 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.027 local terms energy: -139.609867 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 19.339 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -458.272832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.272832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012913 (E_RNA) where: Base-Base interactions energy: -346.409 where: short stacking energy: -137.067 Base-Backbone interact. energy: -0.328 local terms energy: -134.276234 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 22.740 (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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -524.689646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483266 (E_RNA) where: Base-Base interactions energy: -394.072 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.040 local terms energy: -151.371430 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 20.794 (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: 219 Temperature: 0.950000 Total energy: -511.566513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.566513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.122640 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.058 local terms energy: -147.878387 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 21.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -506.169359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.169359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531899 (E_RNA) where: Base-Base interactions energy: -368.404 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.126533 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 22.363 (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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -493.335585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171251 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.982 local terms energy: -152.678293 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 20.836 (S_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: 219 Temperature: 1.100000 Total energy: -482.553272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.553272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403682 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.127 local terms energy: -135.021200 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 17.850 (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: 219 Temperature: 1.150000 Total energy: -489.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.370416 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.015 local terms energy: -141.892265 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 20.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -483.762190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313817 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.006 local terms energy: -149.917965 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 20.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -475.788554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.788554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140004 (E_RNA) where: Base-Base interactions energy: -349.867 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.001 local terms energy: -144.272800 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 18.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -448.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.421284 (E_RNA) where: Base-Base interactions energy: -337.370 where: short stacking energy: -131.135 Base-Backbone interact. energy: 0.479 local terms energy: -131.530474 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 20.401 (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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -446.139751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.139751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.213324 (E_RNA) where: Base-Base interactions energy: -339.286 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.166 local terms energy: -128.761322 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 22.074 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -528.993426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.993426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435074 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.095 local terms energy: -154.524169 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 21.442 (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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -518.325774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567041 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -158.022 Base-Backbone interact. energy: -1.528 local terms energy: -152.444643 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 23.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -510.313806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.313806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287015 (E_RNA) where: Base-Base interactions energy: -381.913 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.053 local terms energy: -147.320698 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 18.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -499.257659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.257659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.928101 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.102 local terms energy: -159.904689 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 15.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -491.759063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.759063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850804 (E_RNA) where: Base-Base interactions energy: -360.029 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.026 local terms energy: -152.795407 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 21.092 (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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -489.188518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685447 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.130 local terms energy: -135.219253 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 18.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -478.664936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.664936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422254 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.010 local terms energy: -146.280138 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 21.757 (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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -470.520650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140958 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.036 local terms energy: -145.518586 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 24.620 (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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -465.914323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.914323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612692 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.390 local terms energy: -128.428868 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 23.698 (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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -462.239565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.239565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.452890 (E_RNA) where: Base-Base interactions energy: -346.078 where: short stacking energy: -139.806 Base-Backbone interact. energy: -0.298 local terms energy: -135.077072 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 19.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -526.302321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316582 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.022 local terms energy: -152.747983 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 20.014 (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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -522.369383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227627 (E_RNA) where: Base-Base interactions energy: -385.850 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.043 local terms energy: -159.334661 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 22.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -509.313807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.313807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055131 (E_RNA) where: Base-Base interactions energy: -380.671 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.008 local terms energy: -146.376825 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -502.561720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.561720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230926 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.165 local terms energy: -157.416627 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 23.669 (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: 221 Temperature: 1.100000 Total energy: -495.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682369 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.090 local terms energy: -133.744056 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 17.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -486.330194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647366 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.049 local terms energy: -144.252834 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 22.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -480.557500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.557500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.704098 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -139.282 Base-Backbone interact. energy: 0.397 local terms energy: -136.963619 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 19.147 (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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -468.567777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545598 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -135.243 Base-Backbone interact. energy: 1.075 local terms energy: -139.027708 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 25.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -456.164529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.164529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745089 (E_RNA) where: Base-Base interactions energy: -334.528 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.060 local terms energy: -143.157322 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 21.581 (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: 221 Temperature: 1.350000 Total energy: -441.918350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.918350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603205 (E_RNA) where: Base-Base interactions energy: -331.602 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.666 local terms energy: -129.334576 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 19.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -525.039295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394989 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.019 local terms energy: -155.482563 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 22.356 (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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -517.508283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.508283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.044761 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.069 local terms energy: -160.719851 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 20.536 (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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -523.250060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.250060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059485 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -154.684 Base-Backbone interact. energy: 0.298 local terms energy: -156.803721 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -505.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241694 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.265 local terms energy: -157.887536 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 25.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -495.626913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.626913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231528 (E_RNA) where: Base-Base interactions energy: -377.769 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.600 local terms energy: -136.863044 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 19.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -490.261104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.261104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.960605 (E_RNA) where: Base-Base interactions energy: -354.318 where: short stacking energy: -145.769 Base-Backbone interact. energy: -2.492 local terms energy: -154.150912 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 20.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -469.140830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.140830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.159714 (E_RNA) where: Base-Base interactions energy: -356.343 where: short stacking energy: -137.337 Base-Backbone interact. energy: 1.877 local terms energy: -134.694223 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 20.019 (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: 222 Temperature: 1.250000 Total energy: -475.891672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.891672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187116 (E_RNA) where: Base-Base interactions energy: -363.226 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.236 local terms energy: -131.725352 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 19.295 (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: 222 Temperature: 1.300000 Total energy: -470.532713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.532713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.054974 (E_RNA) where: Base-Base interactions energy: -352.408 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.012 local terms energy: -139.635240 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 21.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -451.280116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.280116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.406888 (E_RNA) where: Base-Base interactions energy: -347.436 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.159 local terms energy: -123.811115 where: bonds (distance) C4'-P energy: -8.026 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 20.127 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -526.711629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527820 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.147 local terms energy: -151.957503 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 21.816 (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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -513.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710243 (E_RNA) where: Base-Base interactions energy: -379.625 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.018 local terms energy: -156.067143 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 21.905 (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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -509.120949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.120949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611815 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.557 local terms energy: -157.016438 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 24.491 (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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -509.404298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680208 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.004 local terms energy: -149.717956 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 18.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -488.979622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.979622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286434 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.035 local terms energy: -145.417026 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 23.307 (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: 223 Temperature: 1.150000 Total energy: -463.837886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.837886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.001797 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.598 local terms energy: -123.971059 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 25.164 (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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -478.787916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.981025 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.099 local terms energy: -147.841054 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 19.193 (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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -465.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.692830 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.317 local terms energy: -144.543622 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 19.087 (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: 223 Temperature: 1.300000 Total energy: -457.570883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.570883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.318218 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.211 local terms energy: -131.704849 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 18.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -444.373026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.373026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.561378 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.193 local terms energy: -128.769901 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 23.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -529.786503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420782 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.020 local terms energy: -153.268708 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 23.634 (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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -530.884050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.884050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163879 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.053 local terms energy: -164.369025 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 20.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -496.996502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.996502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928372 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.009 local terms energy: -152.545065 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 18.932 (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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -498.181679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607018 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.113 local terms energy: -138.605047 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 21.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -493.648385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.648385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737800 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.219 local terms energy: -144.355449 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 20.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -480.821902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.821902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329563 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -140.001 Base-Backbone interact. energy: -0.109 local terms energy: -152.837777 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 19.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -481.104502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.104502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668630 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -147.530 Base-Backbone interact. energy: 0.285 local terms energy: -144.854513 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 17.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -454.926924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.926924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677770 (E_RNA) where: Base-Base interactions energy: -344.552 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.134 local terms energy: -130.991697 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 20.751 (S_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: -463.069643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.069643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875442 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -133.597 Base-Backbone interact. energy: 0.172 local terms energy: -149.170214 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 18.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -437.202724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.202724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.262760 (E_RNA) where: Base-Base interactions energy: -325.274 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.830 local terms energy: -129.158834 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 18.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -526.404829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.115271 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.075 local terms energy: -149.713824 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 20.710 (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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -529.909130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.119079 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.025 local terms energy: -161.551313 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 19.210 (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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -500.270212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.270212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733227 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.778 local terms energy: -159.939226 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 23.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -509.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348958 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -152.521 Base-Backbone interact. energy: -1.478 local terms energy: -151.048400 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 23.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -488.464372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.710260 (E_RNA) where: Base-Base interactions energy: -352.996 where: short stacking energy: -139.400 Base-Backbone interact. energy: -1.733 local terms energy: -155.980835 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 22.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -493.662604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630623 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.501 local terms energy: -141.304773 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 21.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -477.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863461 (E_RNA) where: Base-Base interactions energy: -357.557 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.003 local terms energy: -142.303266 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 22.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -474.261490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.261490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924565 (E_RNA) where: Base-Base interactions energy: -356.891 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.120 local terms energy: -135.913214 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 18.663 (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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -466.443885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.443885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.094843 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.824 local terms energy: -132.557200 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 19.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -423.218685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.218685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.623099 (E_RNA) where: Base-Base interactions energy: -314.158 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.570 local terms energy: -125.894117 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 18.404 (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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -523.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072982 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -156.548 Base-Backbone interact. energy: 0.636 local terms energy: -150.142018 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 21.032 (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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -525.528686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497197 (E_RNA) where: Base-Base interactions energy: -392.954 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.011 local terms energy: -154.532393 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 21.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -515.290803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.290803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747810 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.025 local terms energy: -141.186902 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 20.457 (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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -500.652640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009735 (E_RNA) where: Base-Base interactions energy: -375.673 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.014 local terms energy: -146.323086 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 21.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -505.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785985 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -155.053 Base-Backbone interact. energy: -1.645 local terms energy: -154.396194 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 22.887 (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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -485.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.016295 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.352 local terms energy: -141.701681 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 18.301 (S_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: -472.669566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.552509 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.105 local terms energy: -128.520841 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 19.883 (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: 226 Temperature: 1.250000 Total energy: -479.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358997 (E_RNA) where: Base-Base interactions energy: -351.931 where: short stacking energy: -142.420 Base-Backbone interact. energy: 0.434 local terms energy: -149.862033 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 21.583 (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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -455.403528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.403528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.252362 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -124.563 Base-Backbone interact. energy: 1.225 local terms energy: -134.521108 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 18.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -444.239220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.102673 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -133.763 Base-Backbone interact. energy: -1.426 local terms energy: -119.213177 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 17.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -525.844081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499880 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.026 local terms energy: -145.975809 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 18.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -524.454437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.646920 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.017 local terms energy: -151.445563 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 21.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -519.012506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059433 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.791 local terms energy: -162.644810 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 22.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -511.772883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.772883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355796 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.043 local terms energy: -153.143445 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 24.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -494.377211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.377211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.257651 (E_RNA) where: Base-Base interactions energy: -362.392 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.585 local terms energy: -153.281205 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 21.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -491.902647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.902647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817241 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.054 local terms energy: -146.449021 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 22.915 (S_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: 227 Temperature: 1.200000 Total energy: -479.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635897 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.029 local terms energy: -141.869553 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 21.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -468.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.869896 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.005 local terms energy: -142.482274 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 24.941 (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: 227 Temperature: 1.300000 Total energy: -437.315919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.315919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.370311 (E_RNA) where: Base-Base interactions energy: -327.937 where: short stacking energy: -125.964 Base-Backbone interact. energy: 1.734 local terms energy: -132.167601 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 21.054 (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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -452.195122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.195122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224125 (E_RNA) where: Base-Base interactions energy: -330.958 where: short stacking energy: -126.968 Base-Backbone interact. energy: -1.145 local terms energy: -140.120812 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 20.029 (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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -527.371325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182802 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.524 local terms energy: -158.522289 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 18.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -523.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.003926 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.636 local terms energy: -165.437717 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 21.684 (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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -509.567964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.567964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609671 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -151.269 Base-Backbone interact. energy: -1.639 local terms energy: -150.908403 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 20.042 (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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -497.921309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.921309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.120010 (E_RNA) where: Base-Base interactions energy: -377.065 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.001 local terms energy: -142.053706 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 21.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -503.003997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.003997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289965 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.521 local terms energy: -157.084909 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 19.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -480.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591779 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.023 local terms energy: -139.052933 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 18.904 (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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -486.208715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.208715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.113969 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -143.964 Base-Backbone interact. energy: 0.775 local terms energy: -147.715268 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 24.905 (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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -475.369499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.369499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.091446 (E_RNA) where: Base-Base interactions energy: -352.778 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.044 local terms energy: -139.270122 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -455.924907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.924907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.119419 (E_RNA) where: Base-Base interactions energy: -350.348 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.003 local terms energy: -125.768809 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 20.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -440.979463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718563 (E_RNA) where: Base-Base interactions energy: -332.048 where: short stacking energy: -129.789 Base-Backbone interact. energy: 1.086 local terms energy: -132.756430 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 22.739 (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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -542.075407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.075407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345772 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.021 local terms energy: -156.280230 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 21.270 (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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -522.086185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175486 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.032 local terms energy: -147.521244 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -504.345113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.604510 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.336 local terms energy: -156.458092 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 19.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -499.035866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.035866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160990 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -142.180 Base-Backbone interact. energy: -1.313 local terms energy: -153.666685 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 22.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -481.459803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.459803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251766 (E_RNA) where: Base-Base interactions energy: -353.543 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.002 local terms energy: -150.707232 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 22.792 (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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -479.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.287164 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -136.734 Base-Backbone interact. energy: 1.417 local terms energy: -143.916112 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -470.696359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.696359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273352 (E_RNA) where: Base-Base interactions energy: -349.542 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.094 local terms energy: -138.637285 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 17.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -472.298286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.089860 (E_RNA) where: Base-Base interactions energy: -350.001 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.025 local terms energy: -142.064084 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 19.792 (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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -461.128489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.128489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.956044 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -131.834 Base-Backbone interact. energy: -1.662 local terms energy: -136.410093 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 24.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -442.671016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.671016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.182207 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.751 local terms energy: -131.634198 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -531.627320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879563 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.188 local terms energy: -160.267358 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 22.252 (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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -526.142371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.142371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.987726 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.307 local terms energy: -160.101480 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 20.845 (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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -510.008266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.008266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650862 (E_RNA) where: Base-Base interactions energy: -376.645 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.960 local terms energy: -153.046705 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 20.643 (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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -497.957560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.957560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.692062 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.203 local terms energy: -155.926540 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 23.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -490.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664144 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.063 local terms energy: -142.859274 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 19.043 (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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -475.592508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.166788 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.244 local terms energy: -142.015194 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 20.574 (S_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: 230 Temperature: 1.200000 Total energy: -479.211764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.211764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528821 (E_RNA) where: Base-Base interactions energy: -360.776 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.012 local terms energy: -137.741387 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 19.317 (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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -486.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049934 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -135.484 Base-Backbone interact. energy: 0.756 local terms energy: -140.704091 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 18.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -454.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633215 (E_RNA) where: Base-Base interactions energy: -338.260 where: short stacking energy: -129.175 Base-Backbone interact. energy: 1.909 local terms energy: -140.281915 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 21.719 (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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -450.710872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.710872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.120725 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.101 local terms energy: -131.619939 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 16.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -530.290134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394869 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.010 local terms energy: -149.982752 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 19.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -517.480264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.480264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.932801 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -149.018 Base-Backbone interact. energy: 0.651 local terms energy: -167.030147 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 23.453 (S_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: -514.139313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.139313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.367826 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -154.855 Base-Backbone interact. energy: 0.289 local terms energy: -146.497301 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 20.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -497.953614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.953614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.382582 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.084 local terms energy: -144.287782 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 17.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -496.684649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.684649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.979427 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.047 local terms energy: -144.111800 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 20.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -490.471586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.471586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424178 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.298 local terms energy: -152.331920 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 23.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -475.325246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.160088 (E_RNA) where: Base-Base interactions energy: -351.037 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.005 local terms energy: -149.118334 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 24.835 (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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -470.240541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.240541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.055166 (E_RNA) where: Base-Base interactions energy: -357.049 where: short stacking energy: -144.866 Base-Backbone interact. energy: 1.100 local terms energy: -136.105846 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 21.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -467.999672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203578 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.083 local terms energy: -142.748091 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 20.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -446.123694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.123694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.092796 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.097 local terms energy: -119.860763 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 18.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -533.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857284 (E_RNA) where: Base-Base interactions energy: -400.803 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.020 local terms energy: -152.034165 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 19.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -511.546144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.546144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.106537 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.191 local terms energy: -145.231114 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -519.674976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.674976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.729748 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.129 local terms energy: -159.647083 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 24.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -504.790639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.790639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923614 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.022 local terms energy: -139.592499 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 19.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -527.115355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.115355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236526 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.090 local terms energy: -152.834410 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 21.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -485.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.285960 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.596 local terms energy: -143.385644 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 19.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -475.784017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.784017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591966 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.057 local terms energy: -140.913143 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 20.808 (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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -457.221387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.221387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200112 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.043 local terms energy: -137.467433 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -472.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.201555 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -135.296 Base-Backbone interact. energy: -1.455 local terms energy: -144.207212 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 23.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -445.977971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.977971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.685377 (E_RNA) where: Base-Base interactions energy: -333.211 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.034 local terms energy: -136.440292 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 23.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -523.285912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.285912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.459510 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.005 local terms energy: -153.607363 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -518.442841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.893227 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.742 local terms energy: -153.945081 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 19.450 (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: 233 Temperature: 1.000000 Total energy: -523.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118446 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.028 local terms energy: -149.805648 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 21.841 (S_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: 233 Temperature: 1.050000 Total energy: -497.401417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.241283 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.423 local terms energy: -142.857483 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 18.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -498.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.789483 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.179 local terms energy: -149.555364 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 21.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -484.208738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.583874 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.008 local terms energy: -134.633344 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 18.375 (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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -487.517663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.517663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.326379 (E_RNA) where: Base-Base interactions energy: -365.408 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.026 local terms energy: -142.892190 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 20.809 (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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -460.489539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.489539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.548846 (E_RNA) where: Base-Base interactions energy: -352.294 where: short stacking energy: -130.807 Base-Backbone interact. energy: 1.843 local terms energy: -136.098456 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 26.059 (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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -454.558629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.558629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.267387 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.018 local terms energy: -126.361522 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 22.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -450.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.193503 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -136.424 Base-Backbone interact. energy: 0.418 local terms energy: -129.226682 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -526.040852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.040852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889973 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.056 local terms energy: -154.166714 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 22.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -513.787681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.787681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.024252 (E_RNA) where: Base-Base interactions energy: -379.581 where: short stacking energy: -151.487 Base-Backbone interact. energy: -1.316 local terms energy: -154.127793 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 21.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -514.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.790499 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.088 local terms energy: -146.910613 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 21.672 (S_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: 234 Temperature: 1.050000 Total energy: -498.478773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.478773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.370000 (E_RNA) where: Base-Base interactions energy: -367.555 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.582 local terms energy: -151.233026 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 20.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -488.754128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.754128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.272065 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.072 local terms energy: -135.086754 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 20.518 (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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -486.365271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.365271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000378 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.342 local terms energy: -145.701402 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 20.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -477.535787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.535787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824938 (E_RNA) where: Base-Base interactions energy: -358.246 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.024 local terms energy: -142.603116 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 23.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -468.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155366 (E_RNA) where: Base-Base interactions energy: -337.471 where: short stacking energy: -141.667 Base-Backbone interact. energy: 0.664 local terms energy: -152.349067 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 20.693 (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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -435.432408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.432408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.563820 (E_RNA) where: Base-Base interactions energy: -316.718 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.141 local terms energy: -137.705242 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 19.131 (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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -452.972647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.972647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.583368 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.840 local terms energy: -142.809389 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 21.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -539.844702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264540 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.049 local terms energy: -161.939393 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 22.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -517.243727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943759 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.033 local terms energy: -145.397950 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 20.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -521.811814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.811814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056989 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.057 local terms energy: -143.683582 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 19.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -502.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458597 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.003 local terms energy: -152.870088 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 21.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -483.982347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.982347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203380 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.424 local terms energy: -144.464341 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 22.221 (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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -485.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654839 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.007 local terms energy: -147.890377 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 18.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -484.692531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.692531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168882 (E_RNA) where: Base-Base interactions energy: -363.017 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.010 local terms energy: -139.141641 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 17.476 (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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -469.806697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809951 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.135 local terms energy: -135.775229 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 22.003 (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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -443.450741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.450741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.528704 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.809 local terms energy: -119.355691 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 24.078 (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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -463.350210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.234360 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -142.916 Base-Backbone interact. energy: -2.326 local terms energy: -134.544241 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 20.884 (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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -536.352475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682998 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.034 local terms energy: -158.593368 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 21.331 (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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -525.626213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420751 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.026 local terms energy: -145.203017 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 20.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -529.347896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617190 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.038 local terms energy: -149.652920 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 23.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -514.402316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.600170 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.008 local terms energy: -155.760330 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 20.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -487.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.317419 (E_RNA) where: Base-Base interactions energy: -362.828 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.129 local terms energy: -143.359552 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 19.038 (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: 236 Temperature: 1.150000 Total energy: -483.934134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768790 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.822 local terms energy: -148.836008 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 23.835 (S_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: 236 Temperature: 1.200000 Total energy: -492.481944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694198 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.078 local terms energy: -146.153540 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 21.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -475.011745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037588 (E_RNA) where: Base-Base interactions energy: -356.823 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.022 local terms energy: -135.192751 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 17.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -433.360728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.360728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.633853 (E_RNA) where: Base-Base interactions energy: -336.995 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.314 local terms energy: -117.324178 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 21.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -456.854818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746672 (E_RNA) where: Base-Base interactions energy: -330.341 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.003 local terms energy: -145.402802 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 18.892 (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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -537.249706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835046 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.315 local terms energy: -164.484748 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 21.585 (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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -524.109462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547914 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.305 local terms energy: -152.714973 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 18.438 (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: 237 Temperature: 1.000000 Total energy: -523.716395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955255 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.054 local terms energy: -158.265387 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 22.239 (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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -500.002408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814920 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.006 local terms energy: -158.788680 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 22.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -494.468190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.261169 (E_RNA) where: Base-Base interactions energy: -374.880 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.015 local terms energy: -139.365427 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 19.793 (S_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: 237 Temperature: 1.150000 Total energy: -480.842667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.842667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.048364 (E_RNA) where: Base-Base interactions energy: -354.174 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.014 local terms energy: -146.860399 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 20.206 (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: 237 Temperature: 1.200000 Total energy: -491.953815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.953815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019978 (E_RNA) where: Base-Base interactions energy: -360.209 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.019 local terms energy: -150.791997 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 19.066 (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: 237 Temperature: 1.250000 Total energy: -466.305918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.305918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013485 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -142.840 Base-Backbone interact. energy: -1.881 local terms energy: -129.330563 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 24.708 (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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -465.594324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.594324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.366600 (E_RNA) where: Base-Base interactions energy: -348.227 where: short stacking energy: -132.056 Base-Backbone interact. energy: -0.001 local terms energy: -137.137986 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -467.854929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.639311 (E_RNA) where: Base-Base interactions energy: -350.942 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.007 local terms energy: -139.689961 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 22.784 (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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -531.750723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302912 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.030 local terms energy: -154.376919 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 21.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -526.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958732 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.002 local terms energy: -153.513354 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 18.129 (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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -504.682914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.682914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.116596 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.710 local terms energy: -156.932824 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 24.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -494.469812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938133 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.029 local terms energy: -148.667046 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 21.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -488.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.463368 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.069 local terms energy: -148.061429 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 16.622 (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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -480.855295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.855295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.715563 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.177 local terms energy: -134.024021 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 22.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -470.770018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.770018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784792 (E_RNA) where: Base-Base interactions energy: -346.023 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.162 local terms energy: -146.600117 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 22.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -488.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965760 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.003 local terms energy: -142.247726 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 20.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -463.972545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845685 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.030 local terms energy: -138.533157 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 20.873 (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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -453.252161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.252161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.727996 (E_RNA) where: Base-Base interactions energy: -341.773 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.247 local terms energy: -132.708152 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 21.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -526.551044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608727 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.093 local terms energy: -151.615587 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 18.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -518.761419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.146385 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.899 local terms energy: -146.761003 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 22.385 (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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -515.456414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175722 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.015 local terms energy: -155.318503 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 18.719 (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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -508.327027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755384 (E_RNA) where: Base-Base interactions energy: -374.172 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.950 local terms energy: -157.633589 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 24.428 (S_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: 239 Temperature: 1.100000 Total energy: -499.748912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.749017 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.044 local terms energy: -140.495714 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 20.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -483.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379615 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.057 local terms energy: -130.634301 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 23.378 (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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -479.117381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.117381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622725 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.007 local terms energy: -149.583209 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 21.505 (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: 239 Temperature: 1.250000 Total energy: -481.810549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437667 (E_RNA) where: Base-Base interactions energy: -365.072 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.042 local terms energy: -139.323826 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 22.627 (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: 239 Temperature: 1.300000 Total energy: -460.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657743 (E_RNA) where: Base-Base interactions energy: -354.862 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.030 local terms energy: -125.766068 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -452.087880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.087880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337133 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.012 local terms energy: -131.126879 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 25.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -535.373090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.373090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190505 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.203 local terms energy: -155.560631 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 17.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -515.368923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.368923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.914402 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -159.016 Base-Backbone interact. energy: -1.257 local terms energy: -156.799674 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 22.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -509.699614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.699614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541578 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.003 local terms energy: -149.071142 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 20.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -504.885364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.885364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.491001 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.224 local terms energy: -151.082682 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 20.606 (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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -489.632503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.736573 (E_RNA) where: Base-Base interactions energy: -359.930 where: short stacking energy: -139.310 Base-Backbone interact. energy: 0.715 local terms energy: -150.521537 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 20.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -480.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.537341 (E_RNA) where: Base-Base interactions energy: -357.022 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.305 local terms energy: -142.210198 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 18.705 (S_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: 240 Temperature: 1.200000 Total energy: -476.762922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.873981 (E_RNA) where: Base-Base interactions energy: -356.096 where: short stacking energy: -132.660 Base-Backbone interact. energy: 0.392 local terms energy: -142.170157 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 21.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -469.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.905496 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.009 local terms energy: -139.878755 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -463.354465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.354465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506454 (E_RNA) where: Base-Base interactions energy: -353.376 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.130 local terms energy: -132.000590 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 22.152 (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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -455.218144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.218144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358409 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -127.839 Base-Backbone interact. energy: 6.527 local terms energy: -133.205786 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 21.140 (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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -530.821413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805112 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.028 local terms energy: -155.425614 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 17.984 (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: 241 Temperature: 0.950000 Total energy: -515.203127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.203127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.936141 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.422 local terms energy: -154.048606 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -515.728813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033798 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -157.141 Base-Backbone interact. energy: -1.185 local terms energy: -158.649362 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 20.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -502.141699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.141699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832363 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.312 local terms energy: -158.746426 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 20.691 (S_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: 241 Temperature: 1.100000 Total energy: -494.778679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826342 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.959 local terms energy: -147.485013 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 25.048 (S_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: 241 Temperature: 1.150000 Total energy: -468.916725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.916725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.250436 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.782 local terms energy: -135.310873 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 18.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -465.802449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.190002 (E_RNA) where: Base-Base interactions energy: -350.094 where: short stacking energy: -133.248 Base-Backbone interact. energy: 0.185 local terms energy: -134.280822 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 18.388 (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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -467.642772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.099865 (E_RNA) where: Base-Base interactions energy: -341.875 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.024 local terms energy: -147.201025 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 21.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -470.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.991741 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.002 local terms energy: -127.418949 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 22.375 (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: 241 Temperature: 1.350000 Total energy: -447.922343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013353 (E_RNA) where: Base-Base interactions energy: -341.589 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.016 local terms energy: -126.408243 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 20.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -532.425380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.425380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449199 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.056 local terms energy: -152.097132 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 19.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -533.799898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398279 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.027 local terms energy: -151.952376 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 21.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -506.896204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287288 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -153.446 Base-Backbone interact. energy: -1.848 local terms energy: -150.697096 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 23.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -502.057877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.057877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.346835 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -150.627 Base-Backbone interact. energy: -1.582 local terms energy: -152.938414 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 23.289 (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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -496.852048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.852048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.973852 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -146.966 Base-Backbone interact. energy: 0.194 local terms energy: -151.700147 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 23.122 (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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -487.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041133 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.006 local terms energy: -143.637065 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 20.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -474.594067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.594067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.967559 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.651 local terms energy: -131.012281 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 24.373 (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: 242 Temperature: 1.250000 Total energy: -466.132534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.132534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.201698 (E_RNA) where: Base-Base interactions energy: -349.611 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.013 local terms energy: -134.577734 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 18.069 (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: 242 Temperature: 1.300000 Total energy: -469.013238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.224464 (E_RNA) where: Base-Base interactions energy: -349.235 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.480 local terms energy: -140.509018 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 21.211 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -456.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.643880 (E_RNA) where: Base-Base interactions energy: -346.193 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.065 local terms energy: -127.386036 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 17.565 (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: 243 Temperature: 0.900000 Total energy: -529.926724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675351 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.039 local terms energy: -148.372385 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 21.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -531.680927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.620535 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.017 local terms energy: -162.508788 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 22.940 (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: 243 Temperature: 1.000000 Total energy: -501.998518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.998518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467373 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.005 local terms energy: -150.222002 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 20.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -500.384321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.384321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.382175 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.010 local terms energy: -148.600773 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 19.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -493.964139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.749126 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -142.992 Base-Backbone interact. energy: 0.397 local terms energy: -143.615695 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -490.625111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161072 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.794 local terms energy: -145.271127 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 20.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -478.462398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.889838 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.018 local terms energy: -140.108923 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 19.427 (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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -464.320742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.320742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.769344 (E_RNA) where: Base-Base interactions energy: -342.270 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.456 local terms energy: -142.042546 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 20.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -465.894748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997779 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.152 local terms energy: -129.865254 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 20.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -460.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.391906 (E_RNA) where: Base-Base interactions energy: -346.880 where: short stacking energy: -137.303 Base-Backbone interact. energy: 0.584 local terms energy: -132.095628 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 18.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -519.114020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053832 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.730 local terms energy: -148.924173 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 21.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -520.122560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.122560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.509030 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.921 local terms energy: -160.688093 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 20.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -510.123294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031366 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.164 local terms energy: -145.853777 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 22.908 (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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -494.982685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.982685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377707 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.016 local terms energy: -153.992221 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 19.395 (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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -505.715115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922423 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.193 local terms energy: -154.752131 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 21.207 (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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -480.728327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.728327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.634042 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.131 local terms energy: -132.777503 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 21.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -474.467585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.467585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305312 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -137.153 Base-Backbone interact. energy: -0.020 local terms energy: -144.008064 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 21.838 (S_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: -478.043958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.043958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835686 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.112 local terms energy: -144.259810 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 17.792 (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: 244 Temperature: 1.300000 Total energy: -456.128844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.128844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.992787 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.016 local terms energy: -129.071969 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 22.864 (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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -446.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.191744 (E_RNA) where: Base-Base interactions energy: -339.900 where: short stacking energy: -129.609 Base-Backbone interact. energy: -0.043 local terms energy: -125.249247 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 18.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -531.779481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.779481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377619 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.191 local terms energy: -155.275611 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 19.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -522.914275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159165 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.096 local terms energy: -155.517917 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 20.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -509.948525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.948525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873762 (E_RNA) where: Base-Base interactions energy: -373.244 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.572 local terms energy: -158.058090 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 21.925 (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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -494.148544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.148544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069358 (E_RNA) where: Base-Base interactions energy: -368.485 where: short stacking energy: -142.910 Base-Backbone interact. energy: 0.298 local terms energy: -148.882177 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 22.921 (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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -498.093632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.093632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.476450 (E_RNA) where: Base-Base interactions energy: -360.728 where: short stacking energy: -147.644 Base-Backbone interact. energy: -1.125 local terms energy: -157.623961 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 21.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -490.301130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.362062 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.027 local terms energy: -133.201001 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 20.061 (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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -457.149663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.149663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.366703 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.183 local terms energy: -134.069880 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 20.217 (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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -467.219936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707525 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.625 local terms energy: -142.167114 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 20.488 (S_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: -464.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.181993 (E_RNA) where: Base-Base interactions energy: -347.089 where: short stacking energy: -134.895 Base-Backbone interact. energy: 0.354 local terms energy: -138.446655 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 20.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -456.936472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.209270 (E_RNA) where: Base-Base interactions energy: -343.253 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.141 local terms energy: -136.815697 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -539.967734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433138 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.246 local terms energy: -157.692148 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 21.465 (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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -534.478854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955596 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.010 local terms energy: -162.477929 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 17.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -510.299320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367103 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.032 local terms energy: -147.813768 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 22.068 (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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -522.285172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.189045 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.054 local terms energy: -145.183653 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 20.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -500.055005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.576815 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.003 local terms energy: -146.257832 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 19.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -483.429607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116683 (E_RNA) where: Base-Base interactions energy: -359.577 where: short stacking energy: -136.246 Base-Backbone interact. energy: -2.129 local terms energy: -142.410773 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 20.687 (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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -474.302553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.302553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.235709 (E_RNA) where: Base-Base interactions energy: -350.684 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.016 local terms energy: -144.536413 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 20.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -480.602157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.602157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810500 (E_RNA) where: Base-Base interactions energy: -354.328 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.017 local terms energy: -148.465910 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 22.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -461.997783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.219283 (E_RNA) where: Base-Base interactions energy: -349.110 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.012 local terms energy: -133.097883 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 20.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -448.529670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.529670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916469 (E_RNA) where: Base-Base interactions energy: -332.540 where: short stacking energy: -126.544 Base-Backbone interact. energy: -0.229 local terms energy: -136.147914 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 20.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -542.314014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414134 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.171 local terms energy: -162.847810 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 19.100 (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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -514.628851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800480 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.006 local terms energy: -158.846516 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 19.172 (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: 247 Temperature: 1.000000 Total energy: -499.786887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636755 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.213 local terms energy: -149.562848 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 19.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -513.890704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.890704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039768 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.863 local terms energy: -151.416513 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 21.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -497.795046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.795046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.315330 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.404 local terms energy: -153.106898 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 22.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -483.397176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.397176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.888558 (E_RNA) where: Base-Base interactions energy: -354.435 where: short stacking energy: -129.593 Base-Backbone interact. energy: -1.192 local terms energy: -146.261363 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 18.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -485.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513851 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.139 local terms energy: -140.235769 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 20.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -476.770759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.770759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.747418 (E_RNA) where: Base-Base interactions energy: -357.846 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.798 local terms energy: -142.103805 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 23.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -458.379006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.379006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680373 (E_RNA) where: Base-Base interactions energy: -344.684 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.604 local terms energy: -132.392261 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 19.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -444.495988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.495988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.606112 (E_RNA) where: Base-Base interactions energy: -338.032 where: short stacking energy: -136.442 Base-Backbone interact. energy: 0.513 local terms energy: -130.086781 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 23.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -533.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987601 (E_RNA) where: Base-Base interactions energy: -392.227 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.301 local terms energy: -158.460062 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 17.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -513.961633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.629423 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.042 local terms energy: -150.440394 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 20.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -510.059484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.563044 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.033 local terms energy: -164.801030 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 21.504 (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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -506.070684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.070684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074969 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.140 local terms energy: -150.184168 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 22.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -512.925535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757160 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.751 local terms energy: -150.401325 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 23.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -476.659018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.659018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158218 (E_RNA) where: Base-Base interactions energy: -353.493 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.416 local terms energy: -144.248834 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 21.499 (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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -478.201608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024770 (E_RNA) where: Base-Base interactions energy: -364.806 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.195 local terms energy: -133.023952 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 19.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -467.999613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897356 (E_RNA) where: Base-Base interactions energy: -346.957 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.576 local terms energy: -141.364877 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 20.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -476.758443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.758443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050719 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.179 local terms energy: -138.800007 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 18.292 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -476.051479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.051479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973160 (E_RNA) where: Base-Base interactions energy: -365.845 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.116 local terms energy: -129.012841 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 18.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -537.605014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.605014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963714 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.064 local terms energy: -157.484763 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 20.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -513.333173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786637 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.004 local terms energy: -147.283341 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 21.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -515.801595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256451 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -146.577 Base-Backbone interact. energy: -2.287 local terms energy: -160.707891 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 18.455 (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: 249 Temperature: 1.050000 Total energy: -501.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204404 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.254 local terms energy: -159.876692 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 20.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -487.015313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.778566 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -148.554 Base-Backbone interact. energy: -2.136 local terms energy: -138.723558 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 22.763 (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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -493.759545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626274 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -149.565 Base-Backbone interact. energy: -1.362 local terms energy: -144.579869 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 20.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -479.396952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305594 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.361 local terms energy: -141.575769 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 22.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -474.857394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893219 (E_RNA) where: Base-Base interactions energy: -349.049 where: short stacking energy: -140.960 Base-Backbone interact. energy: -1.380 local terms energy: -147.464925 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 23.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -449.516994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.516994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.376115 (E_RNA) where: Base-Base interactions energy: -336.471 where: short stacking energy: -132.886 Base-Backbone interact. energy: 1.455 local terms energy: -134.360218 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 19.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -439.157522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.157522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.791317 (E_RNA) where: Base-Base interactions energy: -332.110 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.221 local terms energy: -131.460163 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 24.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -537.124591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.124591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293071 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.044 local terms energy: -155.375299 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 23.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -521.781631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802093 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -151.642 Base-Backbone interact. energy: 2.772 local terms energy: -155.778467 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 21.020 (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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -513.758171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.758171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354651 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.749 local terms energy: -153.028519 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 18.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -501.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.175645 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.130 local terms energy: -146.654972 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 20.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -486.602786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138059 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.659 local terms energy: -156.072496 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 22.535 (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: 250 Temperature: 1.150000 Total energy: -487.883310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.883310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.274792 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.679 local terms energy: -136.664104 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 21.391 (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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -485.601731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.601731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.484884 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.354 local terms energy: -157.276735 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 19.883 (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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -468.164824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.164824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981676 (E_RNA) where: Base-Base interactions energy: -342.842 where: short stacking energy: -136.808 Base-Backbone interact. energy: -1.100 local terms energy: -142.038990 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 17.817 (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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -473.866027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.205441 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -140.842 Base-Backbone interact. energy: 0.014 local terms energy: -138.855274 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 24.339 (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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -458.424832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.424832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.472969 (E_RNA) where: Base-Base interactions energy: -345.329 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.027 local terms energy: -132.117153 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 19.048 (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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -534.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.556207 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.605 local terms energy: -163.863218 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 21.065 (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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -510.609882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.171955 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.272 local terms energy: -155.354999 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 20.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -527.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.753195 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -150.507 Base-Backbone interact. energy: 3.044 local terms energy: -161.516194 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 20.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -505.340521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630442 (E_RNA) where: Base-Base interactions energy: -372.095 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.491 local terms energy: -155.044577 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 22.290 (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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -481.296547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.671656 (E_RNA) where: Base-Base interactions energy: -365.171 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.418 local terms energy: -139.083145 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 23.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -487.826708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.826708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.694356 (E_RNA) where: Base-Base interactions energy: -361.312 where: short stacking energy: -141.502 Base-Backbone interact. energy: 0.095 local terms energy: -144.476784 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 17.868 (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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -483.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295676 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.306 local terms energy: -134.245142 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 18.656 (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: 251 Temperature: 1.250000 Total energy: -462.628080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.614292 (E_RNA) where: Base-Base interactions energy: -338.479 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.069 local terms energy: -143.066757 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 18.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -448.294841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.294841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806819 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.034 local terms energy: -128.266418 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 20.512 (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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -454.192998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.192998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681813 (E_RNA) where: Base-Base interactions energy: -349.682 where: short stacking energy: -141.003 Base-Backbone interact. energy: -0.013 local terms energy: -125.986609 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 21.489 (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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -538.697634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580409 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.272 local terms energy: -160.905085 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 19.883 (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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -512.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.722874 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.383 local terms energy: -154.020359 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 21.815 (S_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: 252 Temperature: 1.000000 Total energy: -515.142043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803748 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.055 local terms energy: -141.825183 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 20.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -501.303104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.303104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030012 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -142.787 Base-Backbone interact. energy: -2.382 local terms energy: -154.692267 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 18.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -500.215233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.215233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045345 (E_RNA) where: Base-Base interactions energy: -386.063 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.003 local terms energy: -132.979389 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 18.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -484.559803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.559803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.977723 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.054 local terms energy: -141.432178 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 21.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -484.747762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.747762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562002 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.044 local terms energy: -146.718338 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 21.814 (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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -475.817182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.817182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.281760 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.038 local terms energy: -126.064600 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -475.562531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.562531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398959 (E_RNA) where: Base-Base interactions energy: -351.283 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.026 local terms energy: -143.090090 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 18.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -443.114839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.114839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.383983 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.178 local terms energy: -127.410310 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 17.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -529.812893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150363 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.033 local terms energy: -156.583704 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 19.337 (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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -521.013982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245603 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.322 local terms energy: -152.168462 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 20.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -503.427908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.117526 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.061 local terms energy: -153.513466 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 20.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -501.463110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.463110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090911 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.019 local terms energy: -154.218798 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 20.628 (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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -500.418521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049893 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.170 local terms energy: -147.167802 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 20.631 (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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -489.493460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.493460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664110 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.324 local terms energy: -150.297873 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 23.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -486.844874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.844874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.203946 (E_RNA) where: Base-Base interactions energy: -356.764 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.841 local terms energy: -152.598624 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 23.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -471.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657274 (E_RNA) where: Base-Base interactions energy: -354.870 where: short stacking energy: -137.707 Base-Backbone interact. energy: 0.003 local terms energy: -136.789740 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 19.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -463.975854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.575855 (E_RNA) where: Base-Base interactions energy: -347.749 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.096 local terms energy: -133.731061 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 17.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -453.128415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.128415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.246780 (E_RNA) where: Base-Base interactions energy: -343.269 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.005 local terms energy: -130.972781 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 21.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -535.968746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.968746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168138 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.238 local terms energy: -152.066560 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -525.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042705 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.343 local terms energy: -156.991857 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 23.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -513.108364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567092 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.124 local terms energy: -160.114814 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 20.459 (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: 254 Temperature: 1.050000 Total energy: -496.071868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145889 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.108 local terms energy: -133.020323 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 19.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -495.135185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.135185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673121 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.578 local terms energy: -152.569028 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 19.538 (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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -482.895793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.895793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020648 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.045 local terms energy: -136.412111 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 22.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -486.850876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.850876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.998171 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.491 local terms energy: -138.293035 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 21.147 (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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -463.408761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342220 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.338 local terms energy: -124.169839 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 19.933 (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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -468.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622033 (E_RNA) where: Base-Base interactions energy: -344.869 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.007 local terms energy: -144.746802 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 20.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -446.163587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.163587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221171 (E_RNA) where: Base-Base interactions energy: -343.571 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.105 local terms energy: -120.545499 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 18.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -527.106851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406462 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.078 local terms energy: -156.444599 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 22.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -508.655672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143004 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -148.904 Base-Backbone interact. energy: -1.045 local terms energy: -150.790815 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 22.487 (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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -511.758490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.758490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.393654 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.442 local terms energy: -146.658182 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 21.635 (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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -508.667723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.667723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.554443 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.141 local terms energy: -152.420809 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 21.887 (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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -499.284638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424440 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.009 local terms energy: -138.103246 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 20.140 (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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -492.550253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.550253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486984 (E_RNA) where: Base-Base interactions energy: -369.763 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.636 local terms energy: -145.087256 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 22.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -457.405827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.405827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076820 (E_RNA) where: Base-Base interactions energy: -348.743 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.396 local terms energy: -129.937342 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 21.671 (S_DIST_RNA) chem. 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: -470.190457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.190457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.401412 (E_RNA) where: Base-Base interactions energy: -346.795 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.006 local terms energy: -143.600249 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 20.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -461.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914821 (E_RNA) where: Base-Base interactions energy: -341.935 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.662 local terms energy: -141.317617 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 22.414 (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: 255 Temperature: 1.350000 Total energy: -447.423237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.423237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341068 (E_RNA) where: Base-Base interactions energy: -329.776 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.290 local terms energy: -140.274808 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 22.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -524.929702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796118 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.173 local terms energy: -152.174052 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 20.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -521.734292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.734292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285796 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.586 local terms energy: -155.731293 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 17.552 (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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -523.238560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221259 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.006 local terms energy: -146.335634 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 21.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -503.726459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.763716 (E_RNA) where: Base-Base interactions energy: -368.580 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.957 local terms energy: -154.226868 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 20.037 (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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -486.512612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.327743 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.322 local terms energy: -141.337047 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 19.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -483.187642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590403 (E_RNA) where: Base-Base interactions energy: -355.552 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.280 local terms energy: -148.758394 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 21.403 (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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -487.323837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.323837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991055 (E_RNA) where: Base-Base interactions energy: -342.149 where: short stacking energy: -138.902 Base-Backbone interact. energy: 0.121 local terms energy: -164.963770 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 19.667 (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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -467.691948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.691948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.915400 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.035 local terms energy: -131.066715 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 21.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -439.783077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.783077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.259726 (E_RNA) where: Base-Base interactions energy: -323.860 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.145 local terms energy: -136.254696 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 20.477 (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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -461.784789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.784789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.113881 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -137.719 Base-Backbone interact. energy: -1.002 local terms energy: -130.219323 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 23.329 (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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -528.147469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.147469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.968624 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.286 local terms energy: -153.697473 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 18.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -534.548088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.548088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.794832 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.022 local terms energy: -155.124807 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 18.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -501.619778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.619778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.393561 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.565 local terms energy: -146.605533 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 19.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -504.658749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.658749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.773763 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.002 local terms energy: -159.335325 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 21.115 (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: 257 Temperature: 1.100000 Total energy: -498.288476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.288476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462837 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.591 local terms energy: -146.247299 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -490.938996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.938996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173247 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.004 local terms energy: -147.927715 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 21.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -473.211525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.211525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.722744 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.140 local terms energy: -142.765092 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 20.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -465.548960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.548960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.622637 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.342 local terms energy: -122.210028 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 20.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -467.449315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.449315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750114 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -138.621 Base-Backbone interact. energy: 1.642 local terms energy: -135.023544 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 24.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -455.943171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421143 (E_RNA) where: Base-Base interactions energy: -347.407 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.142 local terms energy: -131.872122 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 23.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -543.189175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.189175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.956070 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.090 local terms energy: -164.485987 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 20.767 (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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -534.253798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.253798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235937 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.648 local terms energy: -158.347924 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 20.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -515.244067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.244067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.703867 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.153 local terms energy: -146.304278 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 17.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -506.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943533 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.006 local terms energy: -153.773284 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 19.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -500.529328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234133 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.071 local terms energy: -146.166688 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 20.705 (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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -488.280354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.280354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050558 (E_RNA) where: Base-Base interactions energy: -351.800 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.020 local terms energy: -156.230345 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -485.850356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.850356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.401417 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.044 local terms energy: -140.163284 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 20.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -467.019393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.019393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.405226 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.639 local terms energy: -137.028370 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 22.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -468.911412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.911412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.906678 (E_RNA) where: Base-Base interactions energy: -362.899 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.079 local terms energy: -124.929317 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 18.995 (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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -451.542928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.542928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600312 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.999 local terms energy: -139.658853 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 20.057 (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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -537.739156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.739156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.522347 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.008 local terms energy: -159.155469 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 18.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -525.582241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.582241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267999 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.012 local terms energy: -158.673030 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 20.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -504.795644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.495897 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.929 local terms energy: -153.856431 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 21.700 (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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -519.932896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.341717 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.128 local terms energy: -150.106796 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 21.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -503.410439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279852 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.166 local terms energy: -161.444347 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 20.869 (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: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -484.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820731 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.819 local terms energy: -141.271150 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 18.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -471.589341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.589341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869987 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.157 local terms energy: -128.555441 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 20.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -469.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948580 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.107 local terms energy: -149.376307 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 19.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -464.958502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333358 (E_RNA) where: Base-Base interactions energy: -356.409 where: short stacking energy: -140.079 Base-Backbone interact. energy: 0.542 local terms energy: -132.466717 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 23.375 (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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -454.598784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.598784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.240150 (E_RNA) where: Base-Base interactions energy: -341.980 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.748 local terms energy: -133.512360 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 21.641 (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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -530.245457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.245457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732103 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.043 local terms energy: -158.834978 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 21.487 (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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -514.891586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983079 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.498 local terms energy: -158.997054 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 21.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -514.106156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821754 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.009 local terms energy: -152.801199 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 17.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -490.984567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.984567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.894315 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.092 local terms energy: -158.152552 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 22.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -490.120908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.120908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680543 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -136.739 Base-Backbone interact. energy: -1.461 local terms energy: -148.314497 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 22.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -489.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.487590 (E_RNA) where: Base-Base interactions energy: -359.501 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.129 local terms energy: -149.857622 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 19.924 (S_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: 260 Temperature: 1.200000 Total energy: -480.313586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.313586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232785 (E_RNA) where: Base-Base interactions energy: -362.949 where: short stacking energy: -135.713 Base-Backbone interact. energy: 0.266 local terms energy: -138.549116 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 20.919 (S_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: 260 Temperature: 1.250000 Total energy: -452.223076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.223076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.268624 (E_RNA) where: Base-Base interactions energy: -342.092 where: short stacking energy: -129.791 Base-Backbone interact. energy: -0.063 local terms energy: -133.113014 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 23.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -458.071213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.071213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897116 (E_RNA) where: Base-Base interactions energy: -348.133 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.028 local terms energy: -126.736289 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 16.826 (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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -462.026374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192375 (E_RNA) where: Base-Base interactions energy: -352.140 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.071 local terms energy: -132.981853 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 23.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -539.254097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.633023 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.005 local terms energy: -151.477041 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 21.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -517.553302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.956022 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.025 local terms energy: -158.412280 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 20.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -522.745813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.745813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013550 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -156.999 Base-Backbone interact. energy: 1.334 local terms energy: -150.798855 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 23.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -492.832730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.690131 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.007 local terms energy: -154.843480 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 17.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -492.950327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.950327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944881 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -140.538 Base-Backbone interact. energy: 1.116 local terms energy: -145.451025 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 20.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -493.510581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220212 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.043 local terms energy: -137.500792 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 18.710 (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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -489.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563460 (E_RNA) where: Base-Base interactions energy: -385.699 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.592 local terms energy: -124.272578 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 21.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -462.118377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.672118 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.191 local terms energy: -135.746276 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 17.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -461.505646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.505646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.391166 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.542 local terms energy: -138.507966 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 22.886 (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: 261 Temperature: 1.350000 Total energy: -452.847993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.847993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.251302 (E_RNA) where: Base-Base interactions energy: -342.884 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.344 local terms energy: -131.023228 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 21.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -528.513842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637449 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.003 local terms energy: -149.508135 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 18.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -517.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357233 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.010 local terms energy: -145.759332 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 20.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -506.311944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.311944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912258 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.013 local terms energy: -145.361032 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 20.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -491.644323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.644323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.634022 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.007 local terms energy: -144.421741 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 21.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -483.229110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.229110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.651005 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.006 local terms energy: -139.481105 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 18.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -476.437085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.437085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836946 (E_RNA) where: Base-Base interactions energy: -355.581 where: short stacking energy: -137.699 Base-Backbone interact. energy: 0.321 local terms energy: -139.576407 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 18.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -470.744670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.744670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231320 (E_RNA) where: Base-Base interactions energy: -356.354 where: short stacking energy: -134.597 Base-Backbone interact. energy: 0.403 local terms energy: -136.280765 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 21.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -467.583233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.583233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.893469 (E_RNA) where: Base-Base interactions energy: -349.547 where: short stacking energy: -135.661 Base-Backbone interact. energy: 1.858 local terms energy: -144.204555 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 24.310 (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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -461.626290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.626290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.248927 (E_RNA) where: Base-Base interactions energy: -341.544 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.033 local terms energy: -144.672590 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 24.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -466.548612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.548612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.770313 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.237 local terms energy: -148.814365 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 16.222 (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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -535.043996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.043996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586852 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.813 local terms energy: -162.270367 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 22.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -516.833817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.833817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081883 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.010 local terms energy: -148.155785 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 21.248 (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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -512.355391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.355391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927395 (E_RNA) where: Base-Base interactions energy: -368.462 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.842 local terms energy: -164.623638 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 21.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -502.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.979472 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.295 local terms energy: -145.362909 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 19.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -503.545106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.545106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719037 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.081 local terms energy: -151.093335 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 19.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -475.544380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824157 (E_RNA) where: Base-Base interactions energy: -354.065 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.022 local terms energy: -143.736973 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 22.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -474.752665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.752665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.892733 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.009 local terms energy: -131.057271 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 19.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -477.820748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.820748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.920625 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -142.884 Base-Backbone interact. energy: 1.551 local terms energy: -141.025551 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 20.100 (S_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: 263 Temperature: 1.300000 Total energy: -469.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.283318 (E_RNA) where: Base-Base interactions energy: -351.096 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.010 local terms energy: -139.177991 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 20.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -461.018388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.018388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212924 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.007 local terms energy: -142.008333 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 22.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -526.279131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085015 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.008 local terms energy: -158.835432 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 16.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -514.919763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.327607 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.133 local terms energy: -156.216894 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 20.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -500.741733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.741733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092133 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.490 local terms energy: -149.275189 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 22.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -504.063109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639146 (E_RNA) where: Base-Base interactions energy: -384.965 where: short stacking energy: -149.364 Base-Backbone interact. energy: 0.596 local terms energy: -139.269614 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 19.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -505.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468599 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.309 local terms energy: -146.279132 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 20.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -494.120435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.120435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202501 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.025 local terms energy: -153.286337 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 21.082 (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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -479.139894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.139894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.195670 (E_RNA) where: Base-Base interactions energy: -351.903 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.197 local terms energy: -149.096165 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 22.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -471.351645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.351645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232407 (E_RNA) where: Base-Base interactions energy: -348.567 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.004 local terms energy: -143.660879 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 20.881 (S_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: 264 Temperature: 1.300000 Total energy: -435.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685072 (E_RNA) where: Base-Base interactions energy: -335.804 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.145 local terms energy: -118.736251 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 19.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -455.496585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941221 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.899 local terms energy: -135.314930 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 22.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -514.859146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.451079 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -152.950 Base-Backbone interact. energy: -1.503 local terms energy: -153.827942 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 22.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -517.307824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.669340 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.553 local terms energy: -155.725270 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 21.362 (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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -514.016588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.920788 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.319 local terms energy: -152.228260 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 20.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -502.169211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.678938 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.648 local terms energy: -148.440861 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 21.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -495.538424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564615 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -147.793 Base-Backbone interact. energy: -2.223 local terms energy: -151.584194 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 22.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -479.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382113 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.019 local terms energy: -155.033406 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 23.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -476.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504626 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.375 local terms energy: -140.688212 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 20.482 (S_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: 265 Temperature: 1.250000 Total energy: -454.983024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.983024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.710252 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -138.888 Base-Backbone interact. energy: -1.531 local terms energy: -121.266783 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 23.727 (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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -466.743795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.743795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131809 (E_RNA) where: Base-Base interactions energy: -340.224 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.052 local terms energy: -147.855816 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 21.388 (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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -444.763645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.763645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.711455 (E_RNA) where: Base-Base interactions energy: -328.067 where: short stacking energy: -128.626 Base-Backbone interact. energy: 1.002 local terms energy: -139.647021 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 21.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -527.580612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105085 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -151.273 Base-Backbone interact. energy: 0.475 local terms energy: -171.393468 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 20.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -513.886639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790532 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.002 local terms energy: -163.587828 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -505.156376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854304 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -149.385 Base-Backbone interact. energy: 0.648 local terms energy: -152.801861 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 22.698 (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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -500.956751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278526 (E_RNA) where: Base-Base interactions energy: -373.956 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.228 local terms energy: -145.094721 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 18.322 (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: 266 Temperature: 1.100000 Total energy: -495.411047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.411047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573507 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.856 local terms energy: -149.342058 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 21.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -492.691045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.691045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669489 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.002 local terms energy: -151.366813 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 22.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -480.539945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629013 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.105 local terms energy: -130.312142 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 22.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -477.651822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.651822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.529454 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -142.807 Base-Backbone interact. energy: 2.752 local terms energy: -136.949340 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 24.878 (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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -457.366176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.366176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.363615 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.015 local terms energy: -134.687688 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 22.997 (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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -441.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054900 (E_RNA) where: Base-Base interactions energy: -343.686 where: short stacking energy: -134.026 Base-Backbone interact. energy: 1.292 local terms energy: -122.660951 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 23.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -526.351190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069790 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.053 local terms energy: -152.914598 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 17.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -508.720573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.720573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361632 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.138 local terms energy: -150.652641 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 21.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -520.862396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497476 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -147.739 Base-Backbone interact. energy: 0.611 local terms energy: -159.069821 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 16.635 (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: 267 Temperature: 1.050000 Total energy: -504.794988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.794988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.670656 (E_RNA) where: Base-Base interactions energy: -374.104 where: short stacking energy: -151.267 Base-Backbone interact. energy: 1.485 local terms energy: -151.052079 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 18.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -501.215236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405889 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -149.706 Base-Backbone interact. energy: -1.202 local terms energy: -155.147592 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 21.191 (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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -489.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.945770 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.263 local terms energy: -151.934357 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 19.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -478.302794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.302794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624548 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.012 local terms energy: -141.454240 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 20.322 (S_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: 267 Temperature: 1.250000 Total energy: -472.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210096 (E_RNA) where: Base-Base interactions energy: -360.359 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.068 local terms energy: -131.782341 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 19.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -467.571302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.571302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.771868 (E_RNA) where: Base-Base interactions energy: -361.639 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.096 local terms energy: -130.036597 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 24.201 (S_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: 267 Temperature: 1.350000 Total energy: -438.063733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.063733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.403593 (E_RNA) where: Base-Base interactions energy: -335.614 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.251 local terms energy: -121.538410 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 19.340 (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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -520.912480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.912480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790918 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.317 local terms energy: -160.677033 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 20.878 (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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -520.687786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.687786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699168 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.047 local terms energy: -164.659355 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 20.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -515.741383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.741383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157905 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.538 local terms energy: -161.873324 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 21.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -507.132816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.132816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175444 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -148.801 Base-Backbone interact. energy: -1.843 local terms energy: -153.688496 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 21.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -499.909330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.909330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.265436 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.024 local terms energy: -143.094399 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 20.356 (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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -486.127134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.127134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.800612 (E_RNA) where: Base-Base interactions energy: -353.095 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.799 local terms energy: -154.906628 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 22.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -477.770166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570173 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.013 local terms energy: -137.683270 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 21.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -464.137156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.137156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.591952 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -129.537 Base-Backbone interact. energy: -1.179 local terms energy: -139.956446 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 24.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -475.236223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980332 (E_RNA) where: Base-Base interactions energy: -353.825 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.001 local terms energy: -144.154181 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 22.744 (S_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: 268 Temperature: 1.350000 Total energy: -444.068911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.068911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930297 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.671 local terms energy: -145.799606 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 19.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -527.934892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649075 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.011 local terms energy: -168.060902 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 18.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -516.809334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.809334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455972 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.113 local terms energy: -154.573039 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -513.809110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.809110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301676 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.025 local terms energy: -145.870907 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 19.493 (S_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: 269 Temperature: 1.050000 Total energy: -499.032910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624811 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.003 local terms energy: -149.098804 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 21.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -503.635813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.635813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.985895 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.058 local terms energy: -146.582576 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 21.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -489.541402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196642 (E_RNA) where: Base-Base interactions energy: -360.310 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.841 local terms energy: -146.045452 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 17.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -473.952461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.952461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352696 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.724 local terms energy: -140.842617 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 21.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -466.800437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.800437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408331 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -138.084 Base-Backbone interact. energy: -0.083 local terms energy: -137.301074 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 21.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -472.477137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006409 (E_RNA) where: Base-Base interactions energy: -352.265 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.026 local terms energy: -138.715136 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 18.529 (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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -430.894880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.894880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.712377 (E_RNA) where: Base-Base interactions energy: -326.437 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.332 local terms energy: -126.943408 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 22.817 (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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -530.693112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.693112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739886 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.589 local terms energy: -158.506630 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 19.047 (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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -519.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380914 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.021 local terms energy: -155.328327 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 17.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -533.923284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.923284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949979 (E_RNA) where: Base-Base interactions energy: -392.512 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.318 local terms energy: -161.119835 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -496.907690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.034048 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.013 local terms energy: -144.957617 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 20.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -491.677138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.677138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.731286 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.538 local terms energy: -144.662562 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 22.054 (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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -479.955201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346647 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.288 local terms energy: -145.749253 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 19.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -479.000765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.035551 (E_RNA) where: Base-Base interactions energy: -355.488 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.006 local terms energy: -145.541047 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 22.035 (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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -466.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393293 (E_RNA) where: Base-Base interactions energy: -343.868 where: short stacking energy: -128.500 Base-Backbone interact. energy: -0.424 local terms energy: -144.101316 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 21.615 (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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -470.740632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.740632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965796 (E_RNA) where: Base-Base interactions energy: -349.188 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.567 local terms energy: -140.209937 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 19.225 (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: 270 Temperature: 1.350000 Total energy: -434.670867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.670867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.380571 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -125.244 Base-Backbone interact. energy: -0.541 local terms energy: -125.556845 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 18.710 (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: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -531.224653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.193951 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.324 local terms energy: -158.066724 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 21.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -519.559157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882535 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.063 local terms energy: -160.871460 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 22.323 (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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -516.804989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.804989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148423 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -150.144 Base-Backbone interact. energy: 0.426 local terms energy: -155.583852 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 21.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -500.955831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565873 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.783 local terms energy: -150.582335 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 23.610 (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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -498.598506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899164 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.133 local terms energy: -155.506983 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 21.301 (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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -482.193069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.749364 (E_RNA) where: Base-Base interactions energy: -356.986 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.061 local terms energy: -145.701859 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 20.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -470.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.383027 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -139.017 Base-Backbone interact. energy: -1.031 local terms energy: -147.170173 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 22.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -476.175145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.428438 (E_RNA) where: Base-Base interactions energy: -348.661 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.770 local terms energy: -147.998047 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 21.253 (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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -451.885610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.885610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192501 (E_RNA) where: Base-Base interactions energy: -340.837 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.040 local terms energy: -135.315826 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 24.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -459.254688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.621869 (E_RNA) where: Base-Base interactions energy: -338.143 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.361 local terms energy: -139.117612 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 18.367 (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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -522.070418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629698 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.578 local terms energy: -151.001358 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 19.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -524.590741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.326294 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.179 local terms energy: -162.119894 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 23.736 (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: 272 Temperature: 1.000000 Total energy: -519.842877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.657440 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.255 local terms energy: -145.269514 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 20.815 (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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -494.799401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.526543 (E_RNA) where: Base-Base interactions energy: -366.739 where: short stacking energy: -150.210 Base-Backbone interact. energy: -1.685 local terms energy: -148.102350 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 21.727 (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: 272 Temperature: 1.100000 Total energy: -489.627274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.627274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085687 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.358 local terms energy: -132.792897 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 17.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -490.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555629 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.028 local terms energy: -144.962952 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 21.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -483.093580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.093580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.498885 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -143.033 Base-Backbone interact. energy: 0.332 local terms energy: -138.937811 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 23.405 (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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -457.451881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041248 (E_RNA) where: Base-Base interactions energy: -336.141 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.412 local terms energy: -141.488597 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 20.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -466.494186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.579670 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.446 local terms energy: -138.094345 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 23.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -434.063332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.063332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.483428 (E_RNA) where: Base-Base interactions energy: -320.735 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.108 local terms energy: -131.640510 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 18.420 (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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -538.110695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818356 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.098 local terms energy: -158.865972 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 21.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -522.397314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.397314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.823882 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.171 local terms energy: -151.193533 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 21.427 (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: 273 Temperature: 1.000000 Total energy: -505.523483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638106 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.198 local terms energy: -143.071272 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 21.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -523.738057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.738057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750829 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.990 local terms energy: -162.773799 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 20.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -488.322978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.322978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907374 (E_RNA) where: Base-Base interactions energy: -356.079 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.068 local terms energy: -151.760140 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 19.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -477.013479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.520209 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.030 local terms energy: -138.645483 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 24.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -478.131435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.131435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358746 (E_RNA) where: Base-Base interactions energy: -354.824 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.087 local terms energy: -143.448105 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 20.227 (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: 273 Temperature: 1.250000 Total energy: -466.763338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.763338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309267 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.027 local terms energy: -131.419571 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 22.546 (S_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: 273 Temperature: 1.300000 Total energy: -455.989389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.989389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356339 (E_RNA) where: Base-Base interactions energy: -336.421 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.174 local terms energy: -139.761021 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 20.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -409.901735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142530 (E_RNA) where: Base-Base interactions energy: -300.992 where: short stacking energy: -116.383 Base-Backbone interact. energy: 1.092 local terms energy: -132.242990 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 22.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -529.777011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662099 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -153.373 Base-Backbone interact. energy: 0.287 local terms energy: -154.799046 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 20.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -526.655448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558689 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.040 local terms energy: -154.376594 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 19.903 (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: 274 Temperature: 1.000000 Total energy: -510.516086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.516086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582880 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.002 local terms energy: -155.610254 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 19.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -500.845902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936871 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.038 local terms energy: -144.934352 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 21.091 (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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -488.417920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.721872 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.937 local terms energy: -154.034676 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 20.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -503.592926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.592926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.273912 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.022 local terms energy: -154.702970 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 22.681 (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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -463.926554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.947945 (E_RNA) where: Base-Base interactions energy: -343.402 where: short stacking energy: -135.147 Base-Backbone interact. energy: -1.656 local terms energy: -138.889198 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 20.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -474.587616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.587616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.599978 (E_RNA) where: Base-Base interactions energy: -351.916 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.234 local terms energy: -141.450074 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -460.032841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.032841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.841255 (E_RNA) where: Base-Base interactions energy: -338.263 where: short stacking energy: -130.057 Base-Backbone interact. energy: -1.263 local terms energy: -139.314858 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 18.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -426.375988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.375988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.092241 (E_RNA) where: Base-Base interactions energy: -289.418 where: short stacking energy: -116.372 Base-Backbone interact. energy: -0.298 local terms energy: -153.376171 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 16.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -534.908597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.908597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299925 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.009 local terms energy: -155.720097 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 22.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -535.626571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632106 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.253 local terms energy: -152.534636 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 18.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -514.301154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699791 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.014 local terms energy: -156.712311 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 20.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -501.359061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751972 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.004 local terms energy: -154.520736 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 20.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -490.662696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100488 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.169 local terms energy: -154.746192 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 25.438 (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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -476.979401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.209417 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.290 local terms energy: -148.802662 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 19.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -474.611635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.611635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.505690 (E_RNA) where: Base-Base interactions energy: -358.485 where: short stacking energy: -145.948 Base-Backbone interact. energy: 0.268 local terms energy: -137.288909 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 20.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -476.294090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.294090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.444191 (E_RNA) where: Base-Base interactions energy: -358.117 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.023 local terms energy: -139.304075 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 21.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -455.528461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.528461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582415 (E_RNA) where: Base-Base interactions energy: -347.117 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.004 local terms energy: -134.460753 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 26.054 (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: 275 Temperature: 1.350000 Total energy: -423.179740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.179740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.424753 (E_RNA) where: Base-Base interactions energy: -320.807 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.686 local terms energy: -122.932168 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 21.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -535.075241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.498345 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.060 local terms energy: -149.903041 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 19.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -522.262220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.262220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549213 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.028 local terms energy: -150.409221 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 18.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -515.032860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.032860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812422 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -154.500 Base-Backbone interact. energy: -1.750 local terms energy: -159.333339 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 20.780 (S_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: 276 Temperature: 1.050000 Total energy: -496.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.167221 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.024 local terms energy: -146.942921 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 20.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -482.666766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.666766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.442795 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.294 local terms energy: -144.745469 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 21.776 (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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -486.727386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.765457 (E_RNA) where: Base-Base interactions energy: -363.825 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.291 local terms energy: -142.649789 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 20.038 (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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -482.064852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.064852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141421 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.157 local terms energy: -154.578294 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 24.077 (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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -477.849214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.849214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.692355 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -134.124 Base-Backbone interact. energy: -1.764 local terms energy: -142.996318 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 20.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -445.982468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.298237 (E_RNA) where: Base-Base interactions energy: -327.169 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.120 local terms energy: -142.008456 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 23.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -458.367601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.367601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785263 (E_RNA) where: Base-Base interactions energy: -348.790 where: short stacking energy: -135.682 Base-Backbone interact. energy: 0.561 local terms energy: -130.556635 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 20.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -531.738390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.256530 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.024 local terms energy: -153.166626 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 19.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -532.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938665 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.085 local terms energy: -150.365532 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 22.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -504.684982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.684982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.445536 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -144.682 Base-Backbone interact. energy: 1.770 local terms energy: -150.440152 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 21.761 (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: 277 Temperature: 1.050000 Total energy: -507.711207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365569 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.081 local terms energy: -153.193844 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 17.654 (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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -493.351282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.351282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.284122 (E_RNA) where: Base-Base interactions energy: -364.893 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.041 local terms energy: -149.350269 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 20.933 (S_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: 277 Temperature: 1.150000 Total energy: -489.308328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.308328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623716 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.012 local terms energy: -154.932842 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 19.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -474.681884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.671158 (E_RNA) where: Base-Base interactions energy: -352.943 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.024 local terms energy: -139.704337 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 17.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -470.454990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.454990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.189899 (E_RNA) where: Base-Base interactions energy: -362.042 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.319 local terms energy: -127.828749 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 19.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -466.656720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.656720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836808 (E_RNA) where: Base-Base interactions energy: -350.221 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.044 local terms energy: -134.571479 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 18.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -427.857525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.857525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.258538 (E_RNA) where: Base-Base interactions energy: -307.978 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.107 local terms energy: -137.173185 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 17.401 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -519.105734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.105734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802645 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.017 local terms energy: -149.006675 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 19.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -531.150144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463444 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.069 local terms energy: -149.456761 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 20.313 (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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -512.588630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.588630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213883 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.071 local terms energy: -146.776213 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 22.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -504.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.936263 (E_RNA) where: Base-Base interactions energy: -381.252 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.981 local terms energy: -142.703236 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 20.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -497.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.542787 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.269 local terms energy: -137.497716 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 17.030 (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: 278 Temperature: 1.150000 Total energy: -482.727107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.727107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406936 (E_RNA) where: Base-Base interactions energy: -363.727 where: short stacking energy: -143.971 Base-Backbone interact. energy: 0.027 local terms energy: -138.706556 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 19.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -472.845656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230562 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.111 local terms energy: -139.082076 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 23.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -460.952678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.952678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094720 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.679 local terms energy: -134.567505 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 26.142 (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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -454.566502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.566502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445991 (E_RNA) where: Base-Base interactions energy: -338.340 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.195 local terms energy: -135.910865 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 19.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -458.106610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.106610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.963788 (E_RNA) where: Base-Base interactions energy: -347.862 where: short stacking energy: -137.027 Base-Backbone interact. energy: -0.421 local terms energy: -132.680848 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 22.857 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -529.500865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.500865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731496 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -154.354 Base-Backbone interact. energy: -1.444 local terms energy: -163.892778 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 20.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -521.555422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323496 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.380 local terms energy: -155.416621 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 21.768 (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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -518.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.378654 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.015 local terms energy: -150.561933 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 21.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -500.370841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.862511 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.003 local terms energy: -145.385388 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 20.492 (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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -496.455790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.939804 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.126 local terms energy: -146.740461 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 20.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -477.751564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.751564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214692 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.125 local terms energy: -132.590231 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 22.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -475.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.692736 (E_RNA) where: Base-Base interactions energy: -357.479 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.006 local terms energy: -138.208008 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 20.165 (S_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: 279 Temperature: 1.250000 Total energy: -462.033771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.033771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.684968 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.030 local terms energy: -143.561292 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 19.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -474.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.287863 (E_RNA) where: Base-Base interactions energy: -353.782 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.021 local terms energy: -142.484857 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 22.152 (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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -459.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.508207 (E_RNA) where: Base-Base interactions energy: -351.940 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.323 local terms energy: -125.245340 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 19.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -522.613160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327351 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -156.296 Base-Backbone interact. energy: -1.687 local terms energy: -161.139143 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 23.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -517.213249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.685557 (E_RNA) where: Base-Base interactions energy: -377.281 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.063 local terms energy: -161.341591 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 21.472 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -524.706027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438266 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.014 local terms energy: -149.231149 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 20.732 (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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -518.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370390 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.030 local terms energy: -147.713619 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 21.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -494.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885479 (E_RNA) where: Base-Base interactions energy: -366.877 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.179 local terms energy: -150.829375 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 23.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -486.419307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.419307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.256790 (E_RNA) where: Base-Base interactions energy: -361.547 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.009 local terms energy: -148.700664 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 23.837 (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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -471.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.253111 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.077 local terms energy: -137.555133 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 20.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -477.683162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544746 (E_RNA) where: Base-Base interactions energy: -354.051 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.896 local terms energy: -142.596971 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 19.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -465.200469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.187971 (E_RNA) where: Base-Base interactions energy: -347.121 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.007 local terms energy: -137.060453 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 18.988 (S_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: 280 Temperature: 1.350000 Total energy: -460.870027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.897683 (E_RNA) where: Base-Base interactions energy: -342.243 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.413 local terms energy: -139.241288 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 21.028 (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: 281 Temperature: 0.900000 Total energy: -518.836001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363973 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.004 local terms energy: -160.824451 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 17.528 (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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -526.946458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.946458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789775 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.022 local terms energy: -156.132159 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 21.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -507.004132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.004132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321253 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.121 local terms energy: -148.926821 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 19.317 (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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -493.518617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.518617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.196244 (E_RNA) where: Base-Base interactions energy: -366.533 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.166 local terms energy: -146.497451 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 19.678 (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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -504.207229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.903779 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.126 local terms energy: -146.041461 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 20.697 (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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -495.677697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.878016 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.020 local terms energy: -138.676789 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 22.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -467.880543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.880543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438987 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.119 local terms energy: -140.886887 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 20.558 (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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -480.690451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.690451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.312931 (E_RNA) where: Base-Base interactions energy: -347.565 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.596 local terms energy: -154.152545 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 21.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -453.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228516 (E_RNA) where: Base-Base interactions energy: -339.755 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.110 local terms energy: -132.363444 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 19.071 (S_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: 281 Temperature: 1.350000 Total energy: -400.341750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.341750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.185510 (E_RNA) where: Base-Base interactions energy: -302.750 where: short stacking energy: -119.696 Base-Backbone interact. energy: 0.553 local terms energy: -117.988710 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 19.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -521.440327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.440327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262504 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.019 local terms energy: -166.188437 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 20.822 (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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -534.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842545 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.018 local terms energy: -156.982915 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 21.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -495.916837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.916837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.366441 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.086 local terms energy: -155.768054 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 23.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -496.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.164560 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.413 local terms energy: -156.087229 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 18.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -494.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209765 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.112 local terms energy: -145.197816 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 22.100 (S_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: -486.469038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.469038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416347 (E_RNA) where: Base-Base interactions energy: -353.716 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.005 local terms energy: -152.695469 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 19.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -488.327567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928723 (E_RNA) where: Base-Base interactions energy: -363.558 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.076 local terms energy: -147.294532 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 22.601 (S_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: 282 Temperature: 1.250000 Total energy: -475.247994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.247994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.333777 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.007 local terms energy: -146.944274 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 19.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -413.220192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.220192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.339434 (E_RNA) where: Base-Base interactions energy: -299.689 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.076 local terms energy: -129.575048 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 16.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -458.589109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.589109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.912789 (E_RNA) where: Base-Base interactions energy: -340.015 where: short stacking energy: -127.977 Base-Backbone interact. energy: -0.016 local terms energy: -143.881611 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 25.324 (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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -527.175688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.671199 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.018 local terms energy: -165.371327 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 18.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -530.984111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.984111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342938 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.228 local terms energy: -146.581451 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 19.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -514.414907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189367 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -155.818 Base-Backbone interact. energy: 0.510 local terms energy: -157.486601 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 21.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -505.857945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.857945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.529946 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.004 local terms energy: -158.453409 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 18.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -499.628409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010389 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.018 local terms energy: -148.583255 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 19.382 (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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -491.905330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.905330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047362 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.023 local terms energy: -153.685360 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 22.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -487.582904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.582904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047650 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.490 local terms energy: -148.094587 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 20.465 (S_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: 283 Temperature: 1.250000 Total energy: -469.063919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.247755 (E_RNA) where: Base-Base interactions energy: -344.241 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.198 local terms energy: -146.809231 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -413.477228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.477228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.109516 (E_RNA) where: Base-Base interactions energy: -301.792 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.204 local terms energy: -130.114145 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 18.632 (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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -444.005017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.005017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.165931 (E_RNA) where: Base-Base interactions energy: -342.649 where: short stacking energy: -134.431 Base-Backbone interact. energy: 0.216 local terms energy: -125.732924 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 24.161 (S_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: 284 Temperature: 0.900000 Total energy: -537.282929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425014 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.015 local terms energy: -154.607564 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 21.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -515.583016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.082090 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.019 local terms energy: -146.856306 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 18.499 (S_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: 284 Temperature: 1.000000 Total energy: -500.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007046 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.381 local terms energy: -159.074808 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 22.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -496.197428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.197428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181168 (E_RNA) where: Base-Base interactions energy: -366.961 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.998 local terms energy: -149.222053 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 20.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -505.469249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.451083 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.279 local terms energy: -150.015170 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 21.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -486.128443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.108409 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.012 local terms energy: -134.652803 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 23.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -475.493210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.493210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938154 (E_RNA) where: Base-Base interactions energy: -341.910 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.011 local terms energy: -153.017364 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 19.445 (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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -462.942014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993123 (E_RNA) where: Base-Base interactions energy: -347.645 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.234 local terms energy: -134.114782 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 19.051 (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: 284 Temperature: 1.300000 Total energy: -463.192822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.150761 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -133.458 Base-Backbone interact. energy: 0.040 local terms energy: -132.080532 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 19.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -450.778685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.465232 (E_RNA) where: Base-Base interactions energy: -334.175 where: short stacking energy: -127.936 Base-Backbone interact. energy: 2.817 local terms energy: -138.107000 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 18.687 (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: 285 Temperature: 0.900000 Total energy: -529.880718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527109 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.170 local terms energy: -156.945331 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 20.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -528.657477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.657477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454649 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.598773 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 21.797 (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: 285 Temperature: 1.000000 Total energy: -502.327137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.327137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.078455 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -146.750 Base-Backbone interact. energy: -1.885 local terms energy: -151.834280 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 21.751 (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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -495.400877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.400877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692505 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -148.624 Base-Backbone interact. energy: 1.743 local terms energy: -150.987412 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 23.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -492.710538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.821798 (E_RNA) where: Base-Base interactions energy: -364.097 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.416 local terms energy: -147.308116 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 19.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -491.458298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.808577 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.732 local terms energy: -140.674978 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 25.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -478.553125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.553125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899913 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.003 local terms energy: -139.057725 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 23.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -458.588371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.057242 (E_RNA) where: Base-Base interactions energy: -353.316 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.018 local terms energy: -125.723240 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 20.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -458.255524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.255524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.081865 (E_RNA) where: Base-Base interactions energy: -347.934 where: short stacking energy: -135.899 Base-Backbone interact. energy: 1.905 local terms energy: -134.053137 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 21.826 (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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -459.373800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.956136 (E_RNA) where: Base-Base interactions energy: -341.733 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.870 local terms energy: -136.352746 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 19.582 (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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -519.872720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.872720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.059569 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.109 local terms energy: -161.162001 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 20.187 (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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -516.683716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119461 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.089 local terms energy: -162.952840 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 23.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -518.252079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877226 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.015 local terms energy: -152.145870 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 22.625 (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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -511.029550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.029550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.372390 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.994 local terms energy: -163.853601 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 22.343 (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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -490.650810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199281 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -142.770 Base-Backbone interact. energy: 0.310 local terms energy: -147.188413 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 23.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -488.543769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528360 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.668 local terms energy: -138.073008 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 18.985 (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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -473.081807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.081807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795480 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.050 local terms energy: -141.329100 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 22.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -463.446134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223581 (E_RNA) where: Base-Base interactions energy: -354.384 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.010 local terms energy: -130.829434 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 21.777 (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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -456.202965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.202965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307054 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.139 local terms energy: -133.527704 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 23.104 (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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -448.446890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.446890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.736536 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.024 local terms energy: -122.169039 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 19.290 (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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -515.088077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744787 (E_RNA) where: Base-Base interactions energy: -378.694 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.008 local terms energy: -157.043222 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 20.657 (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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -512.972218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.757072 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -151.161 Base-Backbone interact. energy: -1.599 local terms energy: -154.022254 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 24.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -512.248557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.248557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818900 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.011 local terms energy: -151.115783 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 21.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -494.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053291 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.708 local terms energy: -146.518756 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 23.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -494.132290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219034 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.006 local terms energy: -153.298106 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 22.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -483.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.964440 (E_RNA) where: Base-Base interactions energy: -362.957 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.076 local terms energy: -143.931449 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 23.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -473.634272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.634272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290810 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -138.418 Base-Backbone interact. energy: -1.863 local terms energy: -131.483491 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 20.657 (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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -463.846036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360631 (E_RNA) where: Base-Base interactions energy: -345.049 where: short stacking energy: -140.184 Base-Backbone interact. energy: 0.201 local terms energy: -139.512355 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 20.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -460.833059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.833059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608709 (E_RNA) where: Base-Base interactions energy: -354.443 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.055 local terms energy: -129.110606 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 22.776 (S_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: -450.870630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.350404 (E_RNA) where: Base-Base interactions energy: -333.716 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.135 local terms energy: -136.500019 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 19.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -528.125013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102378 (E_RNA) where: Base-Base interactions energy: -381.156 where: short stacking energy: -159.456 Base-Backbone interact. energy: -1.445 local terms energy: -166.501420 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 20.977 (S_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: 288 Temperature: 0.950000 Total energy: -515.150647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.150647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.569469 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.015 local terms energy: -156.794246 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 20.419 (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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -518.572879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735263 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -148.345 Base-Backbone interact. energy: -2.184 local terms energy: -154.395305 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 20.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -494.618321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.618321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899323 (E_RNA) where: Base-Base interactions energy: -365.344 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.375 local terms energy: -149.180895 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 20.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -490.536018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.536018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.277698 (E_RNA) where: Base-Base interactions energy: -365.395 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.003 local terms energy: -144.879900 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 19.742 (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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -492.043682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.043682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.931705 (E_RNA) where: Base-Base interactions energy: -359.065 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.046 local terms energy: -150.820664 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 17.888 (S_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: 288 Temperature: 1.200000 Total energy: -470.377193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.377193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460989 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -136.890 Base-Backbone interact. energy: -2.136 local terms energy: -139.471024 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 21.084 (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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -470.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.333797 (E_RNA) where: Base-Base interactions energy: -346.982 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.168 local terms energy: -143.183472 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 19.981 (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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -464.266132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.266132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.734670 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -143.576 Base-Backbone interact. energy: -0.030 local terms energy: -138.537429 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 23.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -458.977782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961791 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.259 local terms energy: -139.967483 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 20.984 (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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -529.523626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558380 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -158.894 Base-Backbone interact. energy: -1.659 local terms energy: -165.214226 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 20.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -521.591160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.591160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513619 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.875 local terms energy: -159.163562 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 20.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -512.415888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.069077 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.011 local terms energy: -149.431325 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 21.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -504.548441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045068 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.564 local terms energy: -142.737367 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 22.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -488.126957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.126957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.129811 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -143.974 Base-Backbone interact. energy: -1.619 local terms energy: -139.911690 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 22.003 (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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -480.476644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.476644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.505095 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.127 local terms energy: -147.337600 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 21.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -472.454016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.688545 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.006 local terms energy: -140.593017 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 20.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -466.704921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.704921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730556 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.019 local terms energy: -145.109649 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 24.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -460.071070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.959058 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.067 local terms energy: -142.498511 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 18.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -452.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.328773 (E_RNA) where: Base-Base interactions energy: -344.398 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.083 local terms energy: -128.847326 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 20.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -532.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987399 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.866 local terms energy: -151.907628 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 18.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -526.253216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137417 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.074 local terms energy: -163.726878 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 21.884 (S_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: 290 Temperature: 1.000000 Total energy: -502.646502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.646502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.529929 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -154.680 Base-Backbone interact. energy: -1.011 local terms energy: -148.682393 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 21.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -507.148606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.148606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.663964 (E_RNA) where: Base-Base interactions energy: -369.749 where: short stacking energy: -152.170 Base-Backbone interact. energy: -1.975 local terms energy: -155.939985 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 20.515 (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: 290 Temperature: 1.100000 Total energy: -483.542938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548607 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -139.185 Base-Backbone interact. energy: 1.170 local terms energy: -147.838566 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 22.006 (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: 290 Temperature: 1.150000 Total energy: -510.899179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.899179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.480862 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.283 local terms energy: -150.129945 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 22.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -481.848328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.848328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.941824 (E_RNA) where: Base-Base interactions energy: -365.369 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.015 local terms energy: -140.556924 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 24.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -469.331855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.331855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.094089 (E_RNA) where: Base-Base interactions energy: -338.595 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.039 local terms energy: -152.460738 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 21.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -452.665295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.665295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560380 (E_RNA) where: Base-Base interactions energy: -355.502 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.183 local terms energy: -117.874589 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 20.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -448.948160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.745452 (E_RNA) where: Base-Base interactions energy: -336.179 where: short stacking energy: -140.662 Base-Backbone interact. energy: -1.066 local terms energy: -132.499998 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 20.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -537.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198500 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.232 local terms energy: -160.028319 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 21.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -520.592470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956028 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -155.680 Base-Backbone interact. energy: -1.067 local terms energy: -162.090406 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 21.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -523.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019782 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.004 local terms energy: -162.811720 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 21.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -508.751911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.215757 (E_RNA) where: Base-Base interactions energy: -376.549 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.160 local terms energy: -154.507492 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 22.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -490.486172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.637493 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.150 local terms energy: -147.626982 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 21.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -496.443512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.443512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.357744 (E_RNA) where: Base-Base interactions energy: -369.413 where: short stacking energy: -143.206 Base-Backbone interact. energy: 0.015 local terms energy: -145.959940 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 18.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -473.974280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.974280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681035 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.007 local terms energy: -141.736365 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 20.707 (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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -470.543016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.543016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019872 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.078 local terms energy: -141.855982 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 21.477 (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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -463.225203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.225203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576379 (E_RNA) where: Base-Base interactions energy: -352.756 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.003 local terms energy: -131.817437 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 21.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -442.014081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.014081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.636805 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.012 local terms energy: -128.586752 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 19.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -529.748549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.748549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178043 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.272 local terms energy: -157.862614 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 19.429 (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: 292 Temperature: 0.950000 Total energy: -525.589976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.589976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719675 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.013 local terms energy: -154.401846 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 25.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -505.637558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.637558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066155 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.005 local terms energy: -152.972202 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 24.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -500.486235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.486235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299369 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.173 local terms energy: -153.492935 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 19.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -492.606530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.606530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.009599 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.163 local terms energy: -143.118255 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 19.403 (S_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: 292 Temperature: 1.150000 Total energy: -491.578804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593950 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.038 local terms energy: -149.210997 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 22.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -468.263222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.263222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.090288 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.701 local terms energy: -136.175989 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 20.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -463.185679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.185679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.662212 (E_RNA) where: Base-Base interactions energy: -341.344 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.236 local terms energy: -141.082703 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 19.477 (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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -467.977192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.977192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.537821 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.285 local terms energy: -128.558426 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 16.561 (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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -454.888377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.888377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.616212 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.026 local terms energy: -145.409914 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 19.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -527.265959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845668 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.326 local terms energy: -159.332110 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 21.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -507.765940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.765940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.898607 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.411 local terms energy: -151.413831 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 21.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -514.928623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.928623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.454388 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.869 local terms energy: -144.382833 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 19.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -499.308997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.308997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.703375 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.547 local terms energy: -146.672238 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 19.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -487.893743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.893743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.958933 (E_RNA) where: Base-Base interactions energy: -358.140 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.034 local terms energy: -149.784977 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 20.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -482.042024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186958 (E_RNA) where: Base-Base interactions energy: -372.269 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.147 local terms energy: -133.770937 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 24.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -468.134295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.110456 (E_RNA) where: Base-Base interactions energy: -351.029 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.012 local terms energy: -135.069750 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 17.976 (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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -472.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833815 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.013 local terms energy: -139.223863 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 19.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -449.204522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.204522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.687154 (E_RNA) where: Base-Base interactions energy: -326.057 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.008 local terms energy: -144.622284 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 21.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -456.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629043 (E_RNA) where: Base-Base interactions energy: -346.328 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.092 local terms energy: -126.209017 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 16.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -520.405989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.405989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895043 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -151.912 Base-Backbone interact. energy: 0.337 local terms energy: -156.502235 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 20.489 (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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -513.187413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241609 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.290 local terms energy: -156.721890 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 22.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -510.450560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.450560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.382454 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.174258 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 21.932 (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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -517.679303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072612 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.168 local terms energy: -154.942324 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 18.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -494.486162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.486162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.528210 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.046 local terms energy: -157.796706 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 21.042 (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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -478.820094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.820094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437326 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -148.463 Base-Backbone interact. energy: 0.742 local terms energy: -140.392234 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 23.617 (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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -482.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936645 (E_RNA) where: Base-Base interactions energy: -368.055 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.034 local terms energy: -134.847281 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 20.025 (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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -464.210280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.210280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.647485 (E_RNA) where: Base-Base interactions energy: -335.232 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.511 local terms energy: -148.904798 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 20.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -455.426141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.426141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.352940 (E_RNA) where: Base-Base interactions energy: -342.674 where: short stacking energy: -133.060 Base-Backbone interact. energy: -0.597 local terms energy: -135.082112 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 22.927 (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: 294 Temperature: 1.350000 Total energy: -444.162813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695990 (E_RNA) where: Base-Base interactions energy: -331.369 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.185 local terms energy: -133.141149 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 20.533 (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: 295 Temperature: 0.900000 Total energy: -529.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067351 (E_RNA) where: Base-Base interactions energy: -387.687 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.040 local terms energy: -163.340467 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -517.630400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.630400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024775 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.011 local terms energy: -144.056590 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 22.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -502.699933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292715 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.075 local terms energy: -148.660434 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 20.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -514.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370599 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.581 local terms energy: -147.799561 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 21.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -492.872250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.872250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152992 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.003 local terms energy: -144.259752 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 18.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -485.733511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.733511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716045 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.728 local terms energy: -137.801633 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 18.983 (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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -470.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266290 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.324 local terms energy: -142.882283 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 22.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -466.003673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.003673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.342610 (E_RNA) where: Base-Base interactions energy: -337.543 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.129 local terms energy: -150.670809 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 22.339 (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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -466.033892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.033892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.500001 (E_RNA) where: Base-Base interactions energy: -350.965 where: short stacking energy: -137.139 Base-Backbone interact. energy: 1.000 local terms energy: -137.534201 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 21.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -442.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.033598 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.035 local terms energy: -131.347600 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 18.970 (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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -530.006490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.006490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.741738 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.250 local terms energy: -156.349669 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 21.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -511.201897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.201897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.848198 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.452 local terms energy: -162.313647 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 21.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -518.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057136 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.002 local terms energy: -148.798938 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 21.292 (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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -498.798674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.798674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696085 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.019 local terms energy: -163.153682 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -491.634696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.634696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128065 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.143 local terms energy: -148.871968 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 20.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -496.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.688164 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.252 local terms energy: -155.093902 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 24.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -481.082461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.082461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283030 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.848 local terms energy: -142.916820 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 20.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -478.364575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.198872 (E_RNA) where: Base-Base interactions energy: -358.234 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.013 local terms energy: -136.951766 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 16.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -450.738127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.738127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754163 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.648 local terms energy: -117.025516 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 22.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -464.340643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.340643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351191 (E_RNA) where: Base-Base interactions energy: -344.978 where: short stacking energy: -128.877 Base-Backbone interact. energy: 1.739 local terms energy: -141.111280 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 20.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -531.501506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.501506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442196 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -159.022 Base-Backbone interact. energy: -1.570 local terms energy: -153.018501 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 22.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -531.872969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.872969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032743 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -152.906 Base-Backbone interact. energy: 0.023 local terms energy: -156.913033 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 19.160 (S_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: 297 Temperature: 1.000000 Total energy: -505.477101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927105 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.041 local terms energy: -157.112122 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 21.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -517.544376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.544376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567484 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.883 local terms energy: -163.390902 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 21.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -489.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463979 (E_RNA) where: Base-Base interactions energy: -350.872 where: short stacking energy: -140.651 Base-Backbone interact. energy: -1.265 local terms energy: -154.326225 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 17.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -497.478795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.158478 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -147.382 Base-Backbone interact. energy: 0.078 local terms energy: -151.167873 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 22.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -478.043616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.043616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.392682 (E_RNA) where: Base-Base interactions energy: -353.342 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.031 local terms energy: -146.019771 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 21.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -481.630291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.630291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816663 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.288 local terms energy: -123.410085 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -457.140416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.140416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655334 (E_RNA) where: Base-Base interactions energy: -348.282 where: short stacking energy: -135.125 Base-Backbone interact. energy: 1.360 local terms energy: -128.733332 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 18.515 (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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -448.594136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.776076 (E_RNA) where: Base-Base interactions energy: -339.268 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.273 local terms energy: -133.235922 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 24.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -532.010702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.010702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478623 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.110 local terms energy: -157.772504 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 18.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -523.320363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118541 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.215 local terms energy: -151.531988 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 18.798 (S_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: 298 Temperature: 1.000000 Total energy: -498.786162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.786162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338155 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -147.303 Base-Backbone interact. energy: -1.785 local terms energy: -144.558134 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 20.552 (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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -506.614172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.614172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274478 (E_RNA) where: Base-Base interactions energy: -365.850 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.006 local terms energy: -161.419365 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 20.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -494.332582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088837 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.438 local terms energy: -159.363641 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 21.756 (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: 298 Temperature: 1.150000 Total energy: -487.308465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.308465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022524 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.570 local terms energy: -140.330760 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 22.714 (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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -485.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.345972 (E_RNA) where: Base-Base interactions energy: -356.687 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.477 local terms energy: -148.182197 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 19.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -462.687810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.687810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.093526 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -141.330 Base-Backbone interact. energy: -1.589 local terms energy: -135.490996 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 25.406 (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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -452.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.033771 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.183 local terms energy: -127.989501 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 19.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -443.780668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.780668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.389968 (E_RNA) where: Base-Base interactions energy: -325.844 where: short stacking energy: -124.174 Base-Backbone interact. energy: -0.018 local terms energy: -134.528423 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 16.609 (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: 299 Temperature: 0.900000 Total energy: -537.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472554 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.285 local terms energy: -162.160437 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 21.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -523.453825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.453825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.678539 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.009 local terms energy: -153.756823 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -501.651216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.651216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.176570 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -148.386 Base-Backbone interact. energy: 0.092 local terms energy: -153.894895 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 23.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -501.447280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.447280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885115 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.005 local terms energy: -153.357677 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 19.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -482.801020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.801020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694138 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.349 local terms energy: -141.302372 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -480.080785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.080785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.197188 (E_RNA) where: Base-Base interactions energy: -351.341 where: short stacking energy: -141.241 Base-Backbone interact. energy: -2.067 local terms energy: -148.789379 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 22.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -476.558287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.558287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658867 (E_RNA) where: Base-Base interactions energy: -354.054 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.016 local terms energy: -138.589657 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 16.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -425.494747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.918709 (E_RNA) where: Base-Base interactions energy: -310.292 where: short stacking energy: -122.121 Base-Backbone interact. energy: 0.576 local terms energy: -135.203480 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 19.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -456.736124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.736124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.160028 (E_RNA) where: Base-Base interactions energy: -346.566 where: short stacking energy: -139.616 Base-Backbone interact. energy: -1.385 local terms energy: -131.209851 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 22.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -457.523746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.523746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.234769 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -130.064 Base-Backbone interact. energy: -1.113 local terms energy: -143.711540 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 20.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -537.807913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099433 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.132 local terms energy: -162.327872 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 19.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -515.548024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323485 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.637 local terms energy: -152.501929 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 19.775 (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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -514.541110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.541110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.188884 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.436 local terms energy: -157.028279 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 21.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -496.024101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150657 (E_RNA) where: Base-Base interactions energy: -360.114 where: short stacking energy: -148.629 Base-Backbone interact. energy: -1.108 local terms energy: -156.928504 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 22.127 (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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -480.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.071379 (E_RNA) where: Base-Base interactions energy: -372.137 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.334 local terms energy: -133.599747 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 25.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -483.177738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164793 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -141.900 Base-Backbone interact. energy: -2.325 local terms energy: -144.465986 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 18.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -470.677707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.677707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.999807 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.626 local terms energy: -144.761460 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 19.322 (S_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: 300 Temperature: 1.250000 Total energy: -462.271750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.191079 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.371 local terms energy: -137.695475 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 20.919 (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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -458.557274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.984662 (E_RNA) where: Base-Base interactions energy: -320.869 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.352 local terms energy: -154.764112 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 17.427 (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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -416.680845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.680845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.255892 (E_RNA) where: Base-Base interactions energy: -315.547 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.070 local terms energy: -119.638519 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 18.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -527.510363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.510363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661853 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.150 local terms energy: -159.540342 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 21.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -521.473189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992450 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -155.405 Base-Backbone interact. energy: -1.007 local terms energy: -161.202677 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -506.202008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.202008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.847779 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.864 local terms energy: -142.391075 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 22.646 (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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -509.666151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.666151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326735 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.445 local terms energy: -159.554090 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 18.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -490.927070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.927070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952763 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -147.575 Base-Backbone interact. energy: -1.608 local terms energy: -145.182264 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 22.026 (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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -483.654298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.654298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556992 (E_RNA) where: Base-Base interactions energy: -356.632 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.003 local terms energy: -146.921296 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 19.903 (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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -461.794622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.794622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.681839 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.191 local terms energy: -137.857771 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 17.887 (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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -466.336860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716368 (E_RNA) where: Base-Base interactions energy: -347.768 where: short stacking energy: -136.808 Base-Backbone interact. energy: -1.033 local terms energy: -138.915284 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 21.380 (S_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: 301 Temperature: 1.300000 Total energy: -479.199924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.199924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.548372 (E_RNA) where: Base-Base interactions energy: -356.112 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.495 local terms energy: -142.941619 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 20.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -452.069678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.069678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903215 (E_RNA) where: Base-Base interactions energy: -325.243 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.292 local terms energy: -146.368549 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 19.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -523.422909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498146 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.132 local terms energy: -154.712551 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 22.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -528.080789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.080789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115509 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.031 local terms energy: -156.689534 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 22.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -529.341737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.341737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428582 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.870 local terms energy: -161.901491 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 20.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -491.292507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537168 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.506 local terms energy: -148.388729 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 25.245 (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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -490.763094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.763094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999365 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.007 local terms energy: -150.090077 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 21.236 (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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -471.136102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.327672 (E_RNA) where: Base-Base interactions energy: -355.197 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.103 local terms energy: -133.027145 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -487.711494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.711494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.543964 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.194 local terms energy: -149.208011 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 21.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -464.299714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.299714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634347 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.718 local terms energy: -139.285301 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 22.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -470.920267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063715 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.291 local terms energy: -131.496732 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 18.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -444.496389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.496389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.964891 (E_RNA) where: Base-Base interactions energy: -340.800 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.281 local terms energy: -126.884712 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 23.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -524.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640207 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.132 local terms energy: -159.430552 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 22.204 (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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -525.341771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131413 (E_RNA) where: Base-Base interactions energy: -381.914 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.001 local terms energy: -164.216525 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 20.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -514.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345908 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -152.219 Base-Backbone interact. energy: 1.093 local terms energy: -148.469636 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 21.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -490.886016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779892 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.416 local terms energy: -143.745562 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 18.894 (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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -491.563279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321487 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.052 local terms energy: -135.437938 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 22.758 (S_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: 303 Temperature: 1.150000 Total energy: -507.906345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.906345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.704725 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.870 local terms energy: -147.792942 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 20.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -467.779009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328493 (E_RNA) where: Base-Base interactions energy: -357.082 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.007 local terms energy: -133.239237 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 22.549 (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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -464.505972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.505972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.674946 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -134.910 Base-Backbone interact. energy: -1.585 local terms energy: -127.859623 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 25.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -450.745360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.745360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402172 (E_RNA) where: Base-Base interactions energy: -332.995 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.079 local terms energy: -137.328173 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 19.657 (S_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: 303 Temperature: 1.350000 Total energy: -449.843396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.843396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.542001 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.161 local terms energy: -135.577292 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 18.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -535.369331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875280 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.487 local terms energy: -156.546309 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 18.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -511.183197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.183197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.829913 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.581 local terms energy: -160.797740 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 18.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -509.302385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.302385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587540 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.054 local terms energy: -152.200105 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 19.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -510.919821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.919821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060304 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -151.215 Base-Backbone interact. energy: -2.107 local terms energy: -154.157711 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 20.140 (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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -486.207030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.207030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862208 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.505 local terms energy: -158.069243 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 21.655 (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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -486.940179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.940179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.163837 (E_RNA) where: Base-Base interactions energy: -364.094 where: short stacking energy: -143.284 Base-Backbone interact. energy: -2.039 local terms energy: -143.029985 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 22.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -481.828846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470463 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.193 local terms energy: -134.629588 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 19.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -461.781730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.781730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849881 (E_RNA) where: Base-Base interactions energy: -351.017 where: short stacking energy: -136.868 Base-Backbone interact. energy: -1.203 local terms energy: -133.629913 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 24.068 (S_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: 304 Temperature: 1.300000 Total energy: -449.419217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.419217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.616801 (E_RNA) where: Base-Base interactions energy: -332.254 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.141 local terms energy: -141.221660 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 24.198 (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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -455.661629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.661629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.390700 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.056 local terms energy: -131.730022 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 16.729 (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: 305 Temperature: 0.900000 Total energy: -538.436861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.436861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.353788 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.025 local terms energy: -156.134702 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 19.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -495.664248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980147 (E_RNA) where: Base-Base interactions energy: -364.380 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.004 local terms energy: -150.596281 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 19.316 (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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -503.619990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.619990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.338344 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.724 local terms energy: -155.513844 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 22.718 (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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -499.208553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.443260 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -142.323 Base-Backbone interact. energy: 2.206 local terms energy: -152.762496 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 24.235 (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: 305 Temperature: 1.100000 Total energy: -491.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.584540 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.018 local terms energy: -139.630144 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 21.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -475.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.096077 (E_RNA) where: Base-Base interactions energy: -355.393 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.991 local terms energy: -142.711805 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 23.791 (S_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: 305 Temperature: 1.200000 Total energy: -483.020886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.020886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137305 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.079 local terms energy: -137.202536 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 20.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -489.383860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.383860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593946 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -141.716 Base-Backbone interact. energy: -1.138 local terms energy: -146.337257 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 18.210 (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: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -461.478731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.478731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.998721 (E_RNA) where: Base-Base interactions energy: -334.410 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.104 local terms energy: -144.485387 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 17.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -455.749550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.749550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757374 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -137.310 Base-Backbone interact. energy: 0.324 local terms energy: -140.312737 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 17.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -529.524716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459352 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.018 local terms energy: -155.247121 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 19.935 (S_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: 306 Temperature: 0.950000 Total energy: -508.749872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094205 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.028 local terms energy: -151.671836 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 20.344 (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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -507.254762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.615695 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.696 local terms energy: -156.238100 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 23.361 (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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -493.387510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162752 (E_RNA) where: Base-Base interactions energy: -366.998 where: short stacking energy: -145.285 Base-Backbone interact. energy: 0.689 local terms energy: -150.854001 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 23.775 (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: 306 Temperature: 1.100000 Total energy: -498.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327334 (E_RNA) where: Base-Base interactions energy: -364.462 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.456 local terms energy: -152.321102 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 17.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -471.091833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.091833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.018779 (E_RNA) where: Base-Base interactions energy: -363.184 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.208 local terms energy: -130.627297 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 22.927 (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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -473.612839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.612839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450319 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.872 local terms energy: -140.594423 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 16.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -475.501030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.501030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328995 (E_RNA) where: Base-Base interactions energy: -354.872 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.759 local terms energy: -135.698064 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 15.828 (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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -455.276008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.276008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.414691 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.010 local terms energy: -144.315990 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 18.139 (S_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: 306 Temperature: 1.350000 Total energy: -444.022722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.022722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.066860 (E_RNA) where: Base-Base interactions energy: -330.417 where: short stacking energy: -129.422 Base-Backbone interact. energy: -0.007 local terms energy: -134.642707 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 21.044 (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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -533.721543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523724 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.036 local terms energy: -164.641322 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 18.802 (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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -528.106093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273621 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -155.622 Base-Backbone interact. energy: -1.165 local terms energy: -167.185441 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 21.168 (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: 307 Temperature: 1.000000 Total energy: -511.912241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390025 (E_RNA) where: Base-Base interactions energy: -376.210 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.378 local terms energy: -156.802293 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 21.478 (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: 307 Temperature: 1.050000 Total energy: -498.075521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.075521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.137025 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.444 local terms energy: -148.857060 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 21.062 (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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -474.646117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.646117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.883733 (E_RNA) where: Base-Base interactions energy: -350.952 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.080 local terms energy: -144.851876 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 21.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -482.327066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497943 (E_RNA) where: Base-Base interactions energy: -358.159 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.194 local terms energy: -146.145451 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 22.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -501.744916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.404067 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.017 local terms energy: -144.057333 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 18.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -458.303327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.415995 (E_RNA) where: Base-Base interactions energy: -348.103 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.589 local terms energy: -130.723950 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 21.113 (S_DIST_RNA) chem. 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: -467.041147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.041147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040378 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.119 local terms energy: -125.632297 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 22.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -431.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.589887 (E_RNA) where: Base-Base interactions energy: -323.827 where: short stacking energy: -120.803 Base-Backbone interact. energy: 2.127 local terms energy: -130.889302 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 21.394 (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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -530.613244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200850 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.004 local terms energy: -158.437280 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 21.588 (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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -512.869643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.869643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.759617 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -153.524 Base-Backbone interact. energy: -1.172 local terms energy: -160.073804 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 21.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -506.623285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.623285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730877 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.005 local terms energy: -147.416132 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 19.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -493.533171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.533171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765802 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -146.184 Base-Backbone interact. energy: -1.461 local terms energy: -156.713326 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 20.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -507.356801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.551755 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.049 local terms energy: -155.164792 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 21.195 (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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -484.237166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.237166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052349 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.385 local terms energy: -135.417366 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 18.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -476.855089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.411781 (E_RNA) where: Base-Base interactions energy: -352.647 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.543 local terms energy: -143.221625 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 19.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -472.939356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.939356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204863 (E_RNA) where: Base-Base interactions energy: -351.203 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.505 local terms energy: -143.497428 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 22.266 (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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -469.728689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382058 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.443 local terms energy: -143.706191 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 24.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -455.066444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.437447 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -126.053 Base-Backbone interact. energy: -1.235 local terms energy: -139.767090 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -522.392457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.392457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426131 (E_RNA) where: Base-Base interactions energy: -382.169 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.033 local terms energy: -160.223632 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 20.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -522.934083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801575 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -152.454 Base-Backbone interact. energy: -1.331 local terms energy: -165.157759 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 23.867 (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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -508.186899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.349133 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.049 local terms energy: -153.533465 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 19.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -515.301610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055524 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.018 local terms energy: -147.864817 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 21.754 (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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -492.786964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.810308 (E_RNA) where: Base-Base interactions energy: -366.877 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.017 local terms energy: -143.916442 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 18.023 (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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -484.946524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.946524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463388 (E_RNA) where: Base-Base interactions energy: -361.398 where: short stacking energy: -146.122 Base-Backbone interact. energy: -1.057 local terms energy: -147.008728 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 24.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -472.940422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736833 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -135.758 Base-Backbone interact. energy: -0.001 local terms energy: -134.541413 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 19.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -474.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927173 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.084 local terms energy: -146.351815 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 23.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -464.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.611037 (E_RNA) where: Base-Base interactions energy: -345.180 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.013 local terms energy: -139.417102 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 20.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -445.746318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.746318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.785219 (E_RNA) where: Base-Base interactions energy: -345.208 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.022 local terms energy: -122.554978 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -525.464881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990408 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -153.114 Base-Backbone interact. energy: -1.472 local terms energy: -162.310293 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 20.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -520.104107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.614809 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.126 local terms energy: -159.861985 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 20.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -516.434975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.002056 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.036 local terms energy: -152.638106 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 20.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -501.467790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627035 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.020 local terms energy: -144.816165 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 24.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -503.595892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.155911 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.150 local terms energy: -155.630403 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -489.586403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.586403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271912 (E_RNA) where: Base-Base interactions energy: -356.125 where: short stacking energy: -148.393 Base-Backbone interact. energy: 0.435 local terms energy: -151.582547 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 17.686 (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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -482.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.301961 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.005 local terms energy: -143.000787 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 20.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -478.624098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.624098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579511 (E_RNA) where: Base-Base interactions energy: -355.378 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.061 local terms energy: -144.140771 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 20.955 (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: 310 Temperature: 1.300000 Total energy: -449.475772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.475772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.397403 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.141 local terms energy: -137.592011 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 17.922 (S_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: 310 Temperature: 1.350000 Total energy: -455.303736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.303736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.963287 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.100 local terms energy: -127.090481 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 21.660 (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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -526.279355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376070 (E_RNA) where: Base-Base interactions energy: -375.848 where: short stacking energy: -156.953 Base-Backbone interact. energy: -1.192 local terms energy: -172.335919 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 23.097 (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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -526.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178909 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.086 local terms energy: -156.627589 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 22.353 (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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -510.445077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.445077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261087 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.009 local terms energy: -158.592023 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -496.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.804061 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.003 local terms energy: -159.349687 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 22.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -501.793032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.793032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.832475 (E_RNA) where: Base-Base interactions energy: -381.624 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.029 local terms energy: -142.179485 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -488.891462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.891462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765546 (E_RNA) where: Base-Base interactions energy: -362.625 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.318 local terms energy: -147.822540 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 21.874 (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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -482.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784262 (E_RNA) where: Base-Base interactions energy: -357.514 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.033 local terms energy: -146.237260 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 20.973 (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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -460.190203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.457055 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.105 local terms energy: -135.046331 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 19.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -461.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087821 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.044 local terms energy: -132.563366 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 21.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -456.270569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.270569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.702958 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.064 local terms energy: -138.857634 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 19.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -536.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902663 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.358 local terms energy: -160.748985 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 18.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -517.448908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.448908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770224 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -156.659 Base-Backbone interact. energy: -1.617 local terms energy: -157.008022 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 19.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -502.151744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.151744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041540 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.816 local terms energy: -149.076497 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 19.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -495.744194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.019619 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.148 local terms energy: -149.404369 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 21.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -496.726499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.726499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.326781 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.013 local terms energy: -133.737359 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 20.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -489.949468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.949468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.865054 (E_RNA) where: Base-Base interactions energy: -359.892 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.009 local terms energy: -149.963926 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 19.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -495.073930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.073930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104793 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.604 local terms energy: -137.932483 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 22.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -466.474260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570859 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.235 local terms energy: -135.387145 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 19.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -462.403976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.403976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.840014 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.093 local terms energy: -135.836523 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 20.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -455.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852631 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.194 local terms energy: -132.115292 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 22.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -541.265325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345742 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.065 local terms energy: -154.116549 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 21.080 (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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -520.565644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.565644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080688 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.018 local terms energy: -149.380605 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 22.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -522.675532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005199 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.135 local terms energy: -164.231941 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 18.330 (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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -499.311140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.311140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509200 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.290 local terms energy: -152.101229 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 19.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -482.073558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.073558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312959 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.135 local terms energy: -136.232564 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 22.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -500.910738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.910738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255954 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.055 local terms energy: -139.819537 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 23.345 (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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -472.178940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.178940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798391 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.086 local terms energy: -140.039102 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 19.619 (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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -472.178693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.178693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.301027 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.006 local terms energy: -144.689464 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 20.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -463.513428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.513428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.793293 (E_RNA) where: Base-Base interactions energy: -341.254 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.004 local terms energy: -140.535283 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 18.280 (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: 313 Temperature: 1.350000 Total energy: -457.591597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.591597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.590171 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -137.327 Base-Backbone interact. energy: 0.291 local terms energy: -132.573910 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 20.999 (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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -535.650616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539833 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.135 local terms energy: -155.816379 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 18.889 (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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -525.412943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024580 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.081 local terms energy: -158.045816 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 20.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -519.222595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.751364 (E_RNA) where: Base-Base interactions energy: -372.464 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.677 local terms energy: -164.610373 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 18.529 (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: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -518.221651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532418 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.013 local terms energy: -159.568516 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 19.311 (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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -506.874510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098982 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.182 local terms energy: -158.573776 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 21.224 (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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -479.233263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.797721 (E_RNA) where: Base-Base interactions energy: -354.016 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.003 local terms energy: -148.779404 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 23.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -479.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796034 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -134.638 Base-Backbone interact. energy: 0.819 local terms energy: -128.413228 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 20.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -465.785827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.785827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801527 (E_RNA) where: Base-Base interactions energy: -358.570 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.352 local terms energy: -128.879806 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 22.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -455.038253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.038253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449256 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -132.434 Base-Backbone interact. energy: 0.745 local terms energy: -125.196517 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 17.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -452.450606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.450606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.739354 (E_RNA) where: Base-Base interactions energy: -343.464 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.793 local terms energy: -130.482317 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 22.289 (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: 315 Temperature: 0.900000 Total energy: -540.478264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353329 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.102 local terms energy: -156.183517 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 20.875 (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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -524.979020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512294 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.718 local terms energy: -154.298023 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 22.533 (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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -513.389275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.389275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480557 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.049 local terms energy: -150.530679 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 21.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -509.137423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.137423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679301 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -142.153 Base-Backbone interact. energy: 0.325 local terms energy: -154.376181 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 21.542 (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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -493.671644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.987102 (E_RNA) where: Base-Base interactions energy: -364.623 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.007 local terms energy: -149.357226 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 20.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -478.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.465240 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.004 local terms energy: -139.972171 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 16.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -478.494599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.976078 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.669 local terms energy: -145.411361 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 21.481 (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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -480.107510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.107510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.789118 (E_RNA) where: Base-Base interactions energy: -356.766 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.531 local terms energy: -144.491603 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 21.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -464.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201918 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.430 local terms energy: -138.241519 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 21.069 (S_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: 315 Temperature: 1.350000 Total energy: -439.475894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.830519 (E_RNA) where: Base-Base interactions energy: -330.439 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.568 local terms energy: -130.823763 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 22.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -532.248415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.248415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980771 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.041 local terms energy: -164.524117 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 19.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -518.274315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.274315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448203 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.012 local terms energy: -152.465541 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 21.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -513.037989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.037989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.612947 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -147.000 Base-Backbone interact. energy: 1.643 local terms energy: -154.506851 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 17.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -492.578044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.578044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101166 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.118 local terms energy: -138.677163 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 20.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -500.649363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.649363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604642 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.024 local terms energy: -145.772688 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 20.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -490.184119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.184119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303339 (E_RNA) where: Base-Base interactions energy: -359.493 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.016 local terms energy: -148.793677 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 18.119 (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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -483.311753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.311753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.636799 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.034 local terms energy: -143.735204 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 20.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -459.549257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.549257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.785265 (E_RNA) where: Base-Base interactions energy: -342.401 where: short stacking energy: -129.979 Base-Backbone interact. energy: -0.343 local terms energy: -139.041278 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 22.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -467.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.311678 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.642 local terms energy: -130.884545 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 19.985 (S_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: 316 Temperature: 1.350000 Total energy: -450.506282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.506282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489734 (E_RNA) where: Base-Base interactions energy: -333.498 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.294 local terms energy: -134.697509 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 17.983 (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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -535.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.139292 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -154.034 Base-Backbone interact. energy: 1.497 local terms energy: -157.899497 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 18.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -523.940941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764078 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.255 local terms energy: -152.235871 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 21.823 (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: 317 Temperature: 1.000000 Total energy: -525.719626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.996666 (E_RNA) where: Base-Base interactions energy: -390.862 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.005 local terms energy: -156.129723 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 21.277 (S_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: 317 Temperature: 1.050000 Total energy: -506.462292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622583 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.251 local terms energy: -153.224779 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 22.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -489.337349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.337349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.689805 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -141.965 Base-Backbone interact. energy: -1.093 local terms energy: -150.153549 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 21.352 (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: 317 Temperature: 1.150000 Total energy: -487.956338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265674 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -150.045 Base-Backbone interact. energy: -2.245 local terms energy: -133.919316 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 23.309 (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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -477.056423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.056423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677068 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.158 local terms energy: -138.962624 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 20.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -464.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.461021 (E_RNA) where: Base-Base interactions energy: -351.509 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.062 local terms energy: -130.890172 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -448.380458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.380458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.016183 (E_RNA) where: Base-Base interactions energy: -346.514 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.899 local terms energy: -126.603827 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 25.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -454.281396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.281396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.133313 (E_RNA) where: Base-Base interactions energy: -336.369 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.133 local terms energy: -135.631149 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 17.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -529.965108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729925 (E_RNA) where: Base-Base interactions energy: -395.768 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.136 local terms energy: -156.826079 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 22.765 (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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -530.777820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.777820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301953 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.003 local terms energy: -155.160672 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 21.524 (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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -523.247127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658701 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.002 local terms energy: -143.590883 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 21.412 (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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -510.190425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.190425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459507 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.206 local terms energy: -159.659375 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 21.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -493.708935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.343329 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -142.999 Base-Backbone interact. energy: -1.318 local terms energy: -148.821857 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 21.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -490.630885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.259633 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.700 local terms energy: -146.121995 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 19.629 (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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -468.569730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.569730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448770 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.541 local terms energy: -140.496494 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 20.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -461.427129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.427129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221712 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.249 local terms energy: -135.054593 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 18.795 (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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -470.616218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.616218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.526640 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.048 local terms energy: -140.473954 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 23.910 (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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -436.207011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.207011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.952333 (E_RNA) where: Base-Base interactions energy: -331.717 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.028 local terms energy: -124.207779 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 19.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -534.642512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987520 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.423 local terms energy: -160.286082 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 25.345 (S_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: 319 Temperature: 0.950000 Total energy: -518.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.988528 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.533 local terms energy: -145.315808 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 19.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -526.947722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888550 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.008 local terms energy: -154.660206 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 19.941 (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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -495.387246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.387246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243010 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.674 local terms energy: -151.227370 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 19.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -506.111813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.111813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601957 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.098 local terms energy: -148.634169 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 24.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -490.199019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341050 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -144.034 Base-Backbone interact. energy: -1.198 local terms energy: -144.497976 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 20.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -479.325003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413113 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.610 local terms energy: -143.743708 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 22.088 (S_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: 319 Temperature: 1.250000 Total energy: -489.372368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269739 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.330 local terms energy: -130.226142 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 21.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -467.113711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.113711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508701 (E_RNA) where: Base-Base interactions energy: -340.616 where: short stacking energy: -139.008 Base-Backbone interact. energy: 0.086 local terms energy: -147.978496 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 21.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -445.841729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.841729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608607 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.159 local terms energy: -126.881407 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 17.767 (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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -529.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803737 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.983 local terms energy: -152.657992 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 21.034 (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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -514.553522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.553522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.625053 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.016 local terms energy: -152.192365 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 20.072 (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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -525.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295516 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.029 local terms energy: -153.450900 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 19.443 (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: 320 Temperature: 1.050000 Total energy: -504.348785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.348785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253804 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.555 local terms energy: -155.713883 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -495.417205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.417205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603494 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.001 local terms energy: -145.632842 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -486.413321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.413321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781135 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.074 local terms energy: -136.956878 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 19.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -488.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.471511 (E_RNA) where: Base-Base interactions energy: -366.182 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.007 local terms energy: -141.283077 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 19.467 (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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -484.229937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.229937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548086 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.341 local terms energy: -144.726238 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 20.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -462.910858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.127955 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.004 local terms energy: -140.236326 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 20.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -448.938071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.423282 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.013 local terms energy: -123.208317 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 19.485 (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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -525.647272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454686 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.516 local terms energy: -165.294377 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 18.807 (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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -530.987142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281602 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.003 local terms energy: -161.714898 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 24.294 (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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -516.261874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.261874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046465 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.935 local terms energy: -148.216817 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 21.785 (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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -497.389901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.389901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942528 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.313 local terms energy: -155.810159 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 19.553 (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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -484.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.316625 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.071 local terms energy: -140.370762 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 19.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -486.745982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.745982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799721 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.025 local terms energy: -149.083732 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 20.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -482.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.705146 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -147.725 Base-Backbone interact. energy: -1.015 local terms energy: -137.635276 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 23.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -459.857368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.857368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.700222 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.851 local terms energy: -126.051452 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 21.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -461.296493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.296493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089372 (E_RNA) where: Base-Base interactions energy: -336.501 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.175 local terms energy: -144.413579 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 19.793 (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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -452.700451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.700451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341327 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.005 local terms energy: -136.497271 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 21.641 (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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -535.427040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374016 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.011 local terms energy: -162.308104 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 18.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -520.822869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873271 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.646 local terms energy: -142.059084 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 19.050 (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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -519.313860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.691459 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.009 local terms energy: -154.361684 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 22.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -503.476183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.476183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250505 (E_RNA) where: Base-Base interactions energy: -366.204 where: short stacking energy: -149.168 Base-Backbone interact. energy: -1.296 local terms energy: -158.750797 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 22.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -493.107934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.107934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445958 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.130 local terms energy: -141.998978 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 21.338 (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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -480.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.042763 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -143.731 Base-Backbone interact. energy: -1.360 local terms energy: -142.422047 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 24.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -472.711541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113834 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.019 local terms energy: -149.450087 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 22.402 (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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -469.672646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693655 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.033 local terms energy: -151.173909 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 17.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -472.365654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781433 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -137.786 Base-Backbone interact. energy: 0.075 local terms energy: -139.466160 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 22.416 (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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -457.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.545360 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -131.499 Base-Backbone interact. energy: -0.011 local terms energy: -135.717800 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 19.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -535.569659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661999 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.260 local terms energy: -153.080646 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 18.092 (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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -521.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961796 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.039 local terms energy: -158.000176 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 21.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -513.509792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339441 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -162.150 Base-Backbone interact. energy: 2.145 local terms energy: -151.412642 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 22.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -506.006407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.006407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071076 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.148 local terms energy: -153.871620 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 21.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -487.198956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.198956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865208 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.763 local terms energy: -141.105496 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 19.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -479.722392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840216 (E_RNA) where: Base-Base interactions energy: -355.744 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.500 local terms energy: -141.596548 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 18.118 (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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -475.410481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673744 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.028 local terms energy: -136.156032 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 20.263 (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: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -467.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245288 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -132.011 Base-Backbone interact. energy: 3.000 local terms energy: -137.349559 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -458.062763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.062763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240988 (E_RNA) where: Base-Base interactions energy: -344.605 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.011 local terms energy: -133.625426 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 20.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -447.025103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.025103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.993335 (E_RNA) where: Base-Base interactions energy: -344.681 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.257 local terms energy: -123.056107 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 20.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -539.868126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050394 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.019 local terms energy: -159.267986 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 19.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -516.220919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.220919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.525185 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.288 local terms energy: -150.429839 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 19.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -523.002106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.002106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379493 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.019 local terms energy: -148.130296 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 21.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -503.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817401 (E_RNA) where: Base-Base interactions energy: -370.837 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.179 local terms energy: -151.801378 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 19.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -495.641375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467569 (E_RNA) where: Base-Base interactions energy: -363.844 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.002 local terms energy: -152.621395 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 20.826 (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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -479.798700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.798700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.673339 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.241 local terms energy: -139.397980 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 20.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -483.052911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.052911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757029 (E_RNA) where: Base-Base interactions energy: -360.000 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.984 local terms energy: -141.772888 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -467.718918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.718918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204936 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.016 local terms energy: -146.968780 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 21.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -457.766996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.766996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.340891 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -129.950 Base-Backbone interact. energy: -0.523 local terms energy: -143.733709 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 18.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -447.890434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.890434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.319574 (E_RNA) where: Base-Base interactions energy: -346.041 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.040 local terms energy: -124.239246 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 22.429 (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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -543.393340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048376 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.001 local terms energy: -155.760755 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 21.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -535.093925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.339338 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.431 local terms energy: -161.439890 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 20.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -527.581535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.581535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998147 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.255 local terms energy: -148.582943 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 21.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -495.751691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.751691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142703 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.111 local terms energy: -145.170458 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 19.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -493.607617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.607617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197282 (E_RNA) where: Base-Base interactions energy: -359.988 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.887 local terms energy: -154.322044 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 21.590 (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: 325 Temperature: 1.150000 Total energy: -481.487462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.198416 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.321 local terms energy: -139.909207 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 19.711 (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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -490.940420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.940420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725025 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.085 local terms energy: -141.717307 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 20.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -461.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130612 (E_RNA) where: Base-Base interactions energy: -343.378 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.002 local terms energy: -140.750623 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 22.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -465.902212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.902212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889664 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.020 local terms energy: -121.521621 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 21.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -456.006274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.006274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.060318 (E_RNA) where: Base-Base interactions energy: -346.393 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.063 local terms energy: -130.603642 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 21.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -538.536667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660623 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.253 local terms energy: -154.797144 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 21.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -528.556082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302071 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.280 local terms energy: -152.401599 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 21.746 (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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -522.607181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.607181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.699119 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.044 local terms energy: -155.308305 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 20.092 (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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -503.194062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.194062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426538 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.325 local terms energy: -147.091476 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 20.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -492.331533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.331533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554116 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.294 local terms energy: -143.948522 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 21.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -489.253530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457189 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.042 local terms energy: -141.081874 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 20.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -472.977216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.834852 (E_RNA) where: Base-Base interactions energy: -351.202 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.515 local terms energy: -140.117714 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 18.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -472.411818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.411818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385953 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -139.458 Base-Backbone interact. energy: 0.485 local terms energy: -130.110425 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 19.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -461.028930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.028930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.055095 (E_RNA) where: Base-Base interactions energy: -344.352 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.102 local terms energy: -137.601929 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 21.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -447.949101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099892 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.349 local terms energy: -139.987737 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 21.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -552.734618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.422424 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.019 local terms energy: -168.671865 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 21.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -526.308091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.308091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097988 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.048 local terms energy: -148.585943 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 20.790 (S_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: -513.028938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033760 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.032 local terms energy: -142.763779 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 21.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -500.513900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.272397 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.021 local terms energy: -149.531689 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 17.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -496.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.781514 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.215 local terms energy: -136.492433 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -480.701097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.701097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.621107 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -142.933 Base-Backbone interact. energy: 0.337 local terms energy: -144.845080 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 16.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -465.286320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830445 (E_RNA) where: Base-Base interactions energy: -338.876 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.037 local terms energy: -144.917401 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 18.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -460.036322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.036322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104690 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.041 local terms energy: -135.651271 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 23.068 (S_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: -465.157447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881961 (E_RNA) where: Base-Base interactions energy: -349.830 where: short stacking energy: -135.976 Base-Backbone interact. energy: 0.333 local terms energy: -137.384626 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 21.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -448.964346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.964346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644826 (E_RNA) where: Base-Base interactions energy: -346.720 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.287 local terms energy: -124.211832 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 21.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -537.918965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.918965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962528 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.060 local terms energy: -159.623266 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 23.044 (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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -529.357358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.125182 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.051 local terms energy: -150.806425 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 22.768 (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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -525.361264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763349 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.029 local terms energy: -158.717875 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 22.402 (S_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: -501.661300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.661300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314713 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.143 local terms energy: -156.422008 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 22.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -499.008624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183923 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.408 local terms energy: -150.858266 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -479.550958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.550958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258398 (E_RNA) where: Base-Base interactions energy: -357.194 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.050 local terms energy: -143.014656 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 20.707 (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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -474.361672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.361672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694741 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -144.362 Base-Backbone interact. energy: -0.191 local terms energy: -141.896200 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 23.333 (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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -475.847284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.119063 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.079 local terms energy: -136.377836 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 21.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -453.555792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.555792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.484661 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.308 local terms energy: -135.079420 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -462.699058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027952 (E_RNA) where: Base-Base interactions energy: -346.271 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.684 local terms energy: -135.073144 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 19.329 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -532.433199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.320893 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.019 local terms energy: -153.698838 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 22.888 (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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -528.416633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727344 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.002 local terms energy: -158.046780 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 21.311 (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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -525.369275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.522455 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.023 local terms energy: -152.511276 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 17.153 (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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -507.334491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833618 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.496 local terms energy: -156.539873 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 21.499 (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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -499.850964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.850964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.063400 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -148.948 Base-Backbone interact. energy: 0.181 local terms energy: -148.534764 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 19.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -489.694954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.694954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.164569 (E_RNA) where: Base-Base interactions energy: -357.611 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.321 local terms energy: -154.232153 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 22.470 (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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -469.850518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.850518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.229848 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.129 local terms energy: -128.968492 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 25.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -465.777714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.777714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.548038 (E_RNA) where: Base-Base interactions energy: -355.397 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.100 local terms energy: -132.051058 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 21.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -468.316859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.220564 (E_RNA) where: Base-Base interactions energy: -346.957 where: short stacking energy: -135.598 Base-Backbone interact. energy: 0.680 local terms energy: -141.942970 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 19.904 (S_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: -455.295092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.295092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.708139 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -132.338 Base-Backbone interact. energy: 2.255 local terms energy: -134.649877 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 19.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -538.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843286 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.368620 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 19.808 (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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -542.179993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.627699 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.004 local terms energy: -157.386209 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 22.448 (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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -508.192639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.192639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.407896 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -154.627 Base-Backbone interact. energy: 0.965 local terms energy: -145.508173 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 20.215 (S_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: 330 Temperature: 1.050000 Total energy: -504.636733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.018616 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.721 local terms energy: -147.991148 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 21.382 (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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -493.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969511 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.029 local terms energy: -132.380592 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 18.803 (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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -502.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.383208 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.107 local terms energy: -148.569540 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -481.239210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.239210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415014 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.060 local terms energy: -133.700056 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 20.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -464.190908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.190908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637566 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.213 local terms energy: -142.643289 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 20.447 (S_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: 330 Temperature: 1.300000 Total energy: -463.031601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.018694 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.486 local terms energy: -145.021396 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 20.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -448.940431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.940431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.920062 (E_RNA) where: Base-Base interactions energy: -340.514 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.077 local terms energy: -127.328319 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 18.980 (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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -536.281203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.143858 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.095 local terms energy: -156.727238 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 17.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -519.716285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354903 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -146.693 Base-Backbone interact. energy: -1.735 local terms energy: -165.698014 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 20.639 (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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -521.290392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.290392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168213 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.254 local terms energy: -159.750865 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 22.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -503.409074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.409074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323051 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -151.688 Base-Backbone interact. energy: -1.192 local terms energy: -153.691237 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 21.914 (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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -491.455357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086974 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -151.359 Base-Backbone interact. energy: -1.120 local terms energy: -147.033138 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 21.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -503.919157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.919157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153988 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.024 local terms energy: -142.091413 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 19.235 (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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -477.591414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.591414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737753 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -139.373 Base-Backbone interact. energy: 0.608 local terms energy: -145.273289 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 21.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -464.285147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.285147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.166740 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -133.810 Base-Backbone interact. energy: -0.199 local terms energy: -141.194367 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 19.882 (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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -457.223647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.223647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601174 (E_RNA) where: Base-Base interactions energy: -327.169 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.526 local terms energy: -145.905288 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 16.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -466.683330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.683330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.583931 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.458 local terms energy: -132.466778 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 21.901 (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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -521.352709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693734 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.354 local terms energy: -164.180412 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 21.341 (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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -528.220746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576098 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -158.544 Base-Backbone interact. energy: 0.749 local terms energy: -152.606593 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 21.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -524.393196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.393196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.300112 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.024 local terms energy: -159.241685 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 20.907 (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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -511.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934786 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.895 local terms energy: -148.618228 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 24.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -491.966579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.966579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.674780 (E_RNA) where: Base-Base interactions energy: -360.951 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.369 local terms energy: -153.355103 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 22.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -486.831120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.831120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.379511 (E_RNA) where: Base-Base interactions energy: -364.134 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.211 local terms energy: -143.034737 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 20.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -486.929809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.929809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.837717 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -150.315 Base-Backbone interact. energy: 0.053 local terms energy: -143.105064 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 17.908 (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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -473.423350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.423350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.936373 (E_RNA) where: Base-Base interactions energy: -363.268 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.365 local terms energy: -130.302902 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 20.513 (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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -469.618671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.618671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.400182 (E_RNA) where: Base-Base interactions energy: -354.657 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.670 local terms energy: -132.072586 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 17.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -451.542582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.542582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443254 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.012 local terms energy: -140.446591 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 20.901 (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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -537.077262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.077262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998998 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.480 local terms energy: -160.977808 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 20.922 (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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -545.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541709 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.007 local terms energy: -159.112804 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 20.020 (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: 333 Temperature: 1.000000 Total energy: -518.419307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469411 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.083 local terms energy: -157.493707 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 21.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -506.122151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.122151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311367 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.335 local terms energy: -153.024661 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 20.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -492.461326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927935 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.253 local terms energy: -142.453440 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 22.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -479.195781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.195781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284987 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.020 local terms energy: -138.928595 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 23.089 (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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -475.982103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528623 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.090 local terms energy: -126.780676 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 16.547 (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: 333 Temperature: 1.250000 Total energy: -469.110314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860755 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.963 local terms energy: -142.813921 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 24.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -453.164740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.164740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600695 (E_RNA) where: Base-Base interactions energy: -343.165 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.259 local terms energy: -129.176994 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 19.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -449.569320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.569320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.339507 (E_RNA) where: Base-Base interactions energy: -337.898 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.162 local terms energy: -131.279348 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -529.947251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001885 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.176 local terms energy: -155.485535 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 20.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -526.393673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712241 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.020 local terms energy: -155.640969 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 20.319 (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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -518.112511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.112511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178925 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.310 local terms energy: -152.176465 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 19.066 (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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -500.912093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363679 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.942 local terms energy: -151.442471 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 20.452 (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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -488.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407015 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -141.554 Base-Backbone interact. energy: -1.615 local terms energy: -147.513855 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 21.852 (S_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: 334 Temperature: 1.150000 Total energy: -493.367507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.367507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981383 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.695 local terms energy: -152.872574 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 23.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -479.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384420 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -140.030 Base-Backbone interact. energy: -2.435 local terms energy: -141.190407 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 21.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -480.848947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.848947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338829 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.524 local terms energy: -141.683897 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 20.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -465.113935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.113935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318565 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.299 local terms energy: -138.657121 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 22.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -456.534626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.534626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.311355 (E_RNA) where: Base-Base interactions energy: -358.853 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.004 local terms energy: -118.454184 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 20.777 (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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -533.424286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.424286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972733 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.063 local terms energy: -162.317409 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 22.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -521.224891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.224891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072509 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.017 local terms energy: -154.085596 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 21.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -505.734670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.734670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.640771 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -141.686 Base-Backbone interact. energy: -1.088 local terms energy: -155.101223 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 21.906 (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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -503.570550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.570550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693204 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.358 local terms energy: -148.845675 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 19.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -495.317210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.411224 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.009 local terms energy: -145.433657 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 18.094 (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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -482.302162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.503984 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.252 local terms energy: -135.740045 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 23.202 (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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -479.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462512 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -134.985 Base-Backbone interact. energy: 0.933 local terms energy: -139.460935 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 20.495 (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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -475.662284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.662284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838010 (E_RNA) where: Base-Base interactions energy: -354.102 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.107 local terms energy: -144.628516 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 23.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -481.035332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.035332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674934 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.809 local terms energy: -144.273076 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 19.640 (S_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: 335 Temperature: 1.350000 Total energy: -472.007505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.046258 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.229 local terms energy: -128.137664 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -525.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238672 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -152.159 Base-Backbone interact. energy: -2.012 local terms energy: -166.225823 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 22.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -523.166288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.166288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220087 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.655913 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 24.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -522.227450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389995 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -161.488 Base-Backbone interact. energy: -1.035 local terms energy: -153.114629 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 20.163 (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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -499.489821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.164897 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.017 local terms energy: -139.828691 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 14.675 (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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -492.583993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.583993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947609 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.147 local terms energy: -141.520841 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 20.364 (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: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -484.330250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.330250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.728178 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -142.904 Base-Backbone interact. energy: 0.134 local terms energy: -152.362936 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 22.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -485.972187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406751 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.715 local terms energy: -139.853066 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 25.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -458.952052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.573578 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.395 local terms energy: -131.320452 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 19.622 (S_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: 336 Temperature: 1.300000 Total energy: -467.938910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.694904 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.598 local terms energy: -138.831623 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 21.756 (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: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -456.227704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.227704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.344250 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.072 local terms energy: -129.284025 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 23.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -527.881875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020646 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.607 local terms energy: -163.107000 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 20.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -522.869558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.645628 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.858 local terms energy: -158.905435 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 22.776 (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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -531.619230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118199 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.226 local terms energy: -154.527658 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 19.499 (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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -517.197036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.749206 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -152.118 Base-Backbone interact. energy: 3.895 local terms energy: -154.029803 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 19.552 (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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -506.310412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236038 (E_RNA) where: Base-Base interactions energy: -367.201 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.010 local terms energy: -160.025484 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 20.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -476.649954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.269015 (E_RNA) where: Base-Base interactions energy: -339.721 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.008 local terms energy: -157.540079 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 20.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -475.259205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974106 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -140.204 Base-Backbone interact. energy: 1.347 local terms energy: -136.582566 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 20.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -470.951262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.951262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.690733 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.004 local terms energy: -136.184998 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 21.739 (S_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: 337 Temperature: 1.300000 Total energy: -440.566586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.566586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.887217 (E_RNA) where: Base-Base interactions energy: -341.589 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.265 local terms energy: -122.033547 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 23.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -435.203960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.203960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384630 (E_RNA) where: Base-Base interactions energy: -333.561 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.123 local terms energy: -120.700961 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 19.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -532.135089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369631 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.004 local terms energy: -164.004817 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 20.235 (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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -507.343521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.343521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913048 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.008 local terms energy: -149.794441 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 18.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -507.491334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.491334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540828 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.541 local terms energy: -161.512330 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 20.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -519.526443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.526443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886602 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.071 local terms energy: -146.594805 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 19.360 (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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -495.924705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874906 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -145.901 Base-Backbone interact. energy: 1.961 local terms energy: -147.946110 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 21.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -476.802724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.841050 (E_RNA) where: Base-Base interactions energy: -351.638 where: short stacking energy: -143.384 Base-Backbone interact. energy: 0.093 local terms energy: -144.295671 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 19.038 (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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -471.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.365758 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.093 local terms energy: -136.205266 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 19.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -470.646039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551044 (E_RNA) where: Base-Base interactions energy: -348.535 where: short stacking energy: -138.633 Base-Backbone interact. energy: 0.537 local terms energy: -142.553291 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -458.076789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.076789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.002033 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.306 local terms energy: -126.755990 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 22.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -432.957848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.957848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.594245 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.200 local terms energy: -123.469276 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 21.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -532.132274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313021 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.067 local terms energy: -151.944666 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 19.181 (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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -515.026423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.026423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422496 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.014 local terms energy: -154.806390 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 20.396 (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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -514.016613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152530 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.384 local terms energy: -154.641540 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 22.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -503.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331798 (E_RNA) where: Base-Base interactions energy: -368.993 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.609 local terms energy: -154.729529 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 21.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -493.527513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465274 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.832 local terms energy: -150.629871 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 20.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -489.701328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.701328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.792534 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.268 local terms energy: -142.290971 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 22.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -477.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266213 (E_RNA) where: Base-Base interactions energy: -355.100 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.825 local terms energy: -139.340846 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 17.312 (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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -464.355523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.355523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.771548 (E_RNA) where: Base-Base interactions energy: -349.904 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.907 local terms energy: -134.960681 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 21.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -452.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.651555 (E_RNA) where: Base-Base interactions energy: -346.590 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.109 local terms energy: -125.952327 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 19.777 (S_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: 339 Temperature: 1.350000 Total energy: -444.487890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.487890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848932 (E_RNA) where: Base-Base interactions energy: -336.746 where: short stacking energy: -133.770 Base-Backbone interact. energy: 0.280 local terms energy: -127.383032 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 19.361 (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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -524.133599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026011 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.056 local terms energy: -161.014883 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 20.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -516.733696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.733696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764280 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.003 local terms energy: -152.902782 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 25.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -502.357003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754161 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.050 local terms energy: -150.882149 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 17.397 (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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -498.009698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.009698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420979 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.315 local terms energy: -148.985014 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 21.411 (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: 340 Temperature: 1.100000 Total energy: -500.851185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.851185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886517 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -153.569 Base-Backbone interact. energy: 0.322 local terms energy: -160.661536 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 24.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -491.447189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.447189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703340 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.012 local terms energy: -139.200259 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 21.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -483.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002794 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -135.536 Base-Backbone interact. energy: 0.219 local terms energy: -138.923370 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 20.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -471.561485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.561485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.697576 (E_RNA) where: Base-Base interactions energy: -350.658 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.033 local terms energy: -143.006246 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 22.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -458.861640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.861640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500015 (E_RNA) where: Base-Base interactions energy: -346.048 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.016 local terms energy: -135.436168 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 22.638 (S_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: 340 Temperature: 1.350000 Total energy: -438.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.312254 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -129.136 Base-Backbone interact. energy: -0.658 local terms energy: -134.447778 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 20.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -513.450408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.450408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.260167 (E_RNA) where: Base-Base interactions energy: -367.037 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.091 local terms energy: -166.132451 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 19.810 (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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -516.817081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.817081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145230 (E_RNA) where: Base-Base interactions energy: -381.351 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.167 local terms energy: -155.627403 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 20.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -517.983234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741473 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.043 local terms energy: -161.470787 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -496.419165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526397 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.038 local terms energy: -149.235788 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 21.107 (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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -491.202454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164889 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.051 local terms energy: -141.734186 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 19.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -482.232907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.232907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.571605 (E_RNA) where: Base-Base interactions energy: -356.325 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.027 local terms energy: -144.219191 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 18.339 (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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -468.718898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.718898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952333 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -133.597 Base-Backbone interact. energy: -0.594 local terms energy: -133.102428 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 18.233 (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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -472.385205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.385205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.505370 (E_RNA) where: Base-Base interactions energy: -365.900 where: short stacking energy: -149.458 Base-Backbone interact. energy: -1.605 local terms energy: -127.000563 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 22.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -459.184581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.184581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.880566 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.003 local terms energy: -130.358041 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 20.696 (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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -471.547983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695962 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.037 local terms energy: -130.332858 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 20.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -520.579710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.579710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944010 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.027 local terms energy: -157.914772 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 21.364 (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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -519.244296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.244296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749810 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.124 local terms energy: -154.577792 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 21.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -491.755574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.755574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765302 (E_RNA) where: Base-Base interactions energy: -366.299 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.242 local terms energy: -144.223465 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. 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: -502.662533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479552 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.062 local terms energy: -157.597133 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 17.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -503.505172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.505172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799946 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.164 local terms energy: -157.067457 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 21.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -492.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.409446 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -145.028 Base-Backbone interact. energy: 1.028 local terms energy: -140.963841 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 22.169 (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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -473.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755022 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -136.876 Base-Backbone interact. energy: -0.001 local terms energy: -146.046686 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 20.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -478.568690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.568690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509351 (E_RNA) where: Base-Base interactions energy: -358.222 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.700 local terms energy: -139.587028 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 19.941 (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: 342 Temperature: 1.300000 Total energy: -455.092269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.092269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975375 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -142.582 Base-Backbone interact. energy: -2.228 local terms energy: -132.548544 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 21.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -455.547582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.702980 (E_RNA) where: Base-Base interactions energy: -337.066 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.687 local terms energy: -141.949506 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 24.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -530.956737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.956737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660865 (E_RNA) where: Base-Base interactions energy: -387.726 where: short stacking energy: -154.782 Base-Backbone interact. energy: 0.437 local terms energy: -164.371053 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 20.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -528.068727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.068727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.888170 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -154.288 Base-Backbone interact. energy: 0.162 local terms energy: -154.437054 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -492.326474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289176 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.044 local terms energy: -136.616356 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 20.963 (S_DIST_RNA) chem. 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: -505.173204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.015182 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.395 local terms energy: -148.426008 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 14.842 (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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -495.136227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.136227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.268402 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.042 local terms energy: -155.078128 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 21.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -469.797127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313186 (E_RNA) where: Base-Base interactions energy: -360.390 where: short stacking energy: -137.268 Base-Backbone interact. energy: 1.220 local terms energy: -134.143431 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 23.516 (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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -462.866538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.866538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346917 (E_RNA) where: Base-Base interactions energy: -344.129 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.039 local terms energy: -137.179567 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 18.480 (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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -464.735363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.550770 (E_RNA) where: Base-Base interactions energy: -347.450 where: short stacking energy: -135.263 Base-Backbone interact. energy: 0.122 local terms energy: -136.222749 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 18.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -460.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005466 (E_RNA) where: Base-Base interactions energy: -357.898 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.342 local terms energy: -121.765394 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 19.910 (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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -446.428692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131678 (E_RNA) where: Base-Base interactions energy: -344.453 where: short stacking energy: -135.172 Base-Backbone interact. energy: 3.028 local terms energy: -121.706855 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 16.703 (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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -527.372534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219323 (E_RNA) where: Base-Base interactions energy: -400.746 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.607 local terms energy: -145.867139 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 19.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -511.506684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.506684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.667101 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.011 local terms energy: -156.528548 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 19.160 (S_DIST_RNA) chem. 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: -506.234800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.234800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615849 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.117 local terms energy: -145.123204 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 22.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -493.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.084246 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.004 local terms energy: -141.466543 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 23.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -512.215035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.738603 (E_RNA) where: Base-Base interactions energy: -385.254 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.005 local terms energy: -148.480185 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 21.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -484.506417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.506417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.970355 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.008 local terms energy: -150.075132 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 20.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -480.055048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.661598 (E_RNA) where: Base-Base interactions energy: -366.311 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.742 local terms energy: -136.608953 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 23.607 (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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -468.493156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.493156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025900 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.127 local terms energy: -138.067208 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 23.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -467.184584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578092 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -135.884 Base-Backbone interact. energy: 0.449 local terms energy: -138.934609 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 21.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -460.741516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.741516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809567 (E_RNA) where: Base-Base interactions energy: -348.478 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.020 local terms energy: -131.311282 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 19.068 (S_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: 345 Temperature: 0.900000 Total energy: -541.789390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338416 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.018 local terms energy: -156.524706 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 18.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -520.859080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917458 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.887 local terms energy: -153.253358 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 21.058 (S_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: 345 Temperature: 1.000000 Total energy: -506.327115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.327115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938210 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.011 local terms energy: -155.541492 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 17.611 (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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -507.980468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705975 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.229 local terms energy: -152.201666 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 20.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -493.184755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997529 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -145.021 Base-Backbone interact. energy: -1.400 local terms energy: -149.670254 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 20.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -481.704243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.935771 (E_RNA) where: Base-Base interactions energy: -356.045 where: short stacking energy: -132.991 Base-Backbone interact. energy: 0.136 local terms energy: -145.026223 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 19.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -482.349436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.349436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.844608 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -143.871 Base-Backbone interact. energy: 0.162 local terms energy: -142.363273 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 23.495 (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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -464.880803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.880803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983201 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -135.807 Base-Backbone interact. energy: 0.230 local terms energy: -131.537382 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 17.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -467.799607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.799607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.662409 (E_RNA) where: Base-Base interactions energy: -348.480 where: short stacking energy: -137.849 Base-Backbone interact. energy: 0.224 local terms energy: -139.406036 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 19.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -454.727144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.944771 (E_RNA) where: Base-Base interactions energy: -338.097 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.019 local terms energy: -133.828778 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 17.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -536.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764213 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.376 local terms energy: -155.235031 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 20.194 (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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -526.266675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445897 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -159.239 Base-Backbone interact. energy: -1.566 local terms energy: -166.029133 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 23.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -514.572046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.572046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.202166 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.219 local terms energy: -158.428484 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 20.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -502.332980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.332980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.372823 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.115 local terms energy: -150.131142 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 23.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -491.705691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563224 (E_RNA) where: Base-Base interactions energy: -366.918 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.031 local terms energy: -146.614198 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 21.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -500.910119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.441555 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.239 local terms energy: -154.013495 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 23.531 (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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -476.312822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.312822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.629161 (E_RNA) where: Base-Base interactions energy: -348.141 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.040 local terms energy: -143.448633 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 15.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -480.091999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.091999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225681 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.486 local terms energy: -150.721607 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 23.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -463.103252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.479504 (E_RNA) where: Base-Base interactions energy: -350.835 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.498 local terms energy: -132.146667 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 20.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -435.431458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.431458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.987564 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -118.620 Base-Backbone interact. energy: 0.591 local terms energy: -128.475615 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 23.556 (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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -534.586784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588899 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.084 local terms energy: -154.272332 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 21.002 (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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -511.122381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.990712 (E_RNA) where: Base-Base interactions energy: -381.619 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.212 local terms energy: -150.160045 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 20.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -514.803062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.184799 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.230 local terms energy: -148.965709 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 23.382 (S_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: 347 Temperature: 1.050000 Total energy: -500.811583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562257 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.013 local terms energy: -148.306591 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 19.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -487.356780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049917 (E_RNA) where: Base-Base interactions energy: -363.198 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.007 local terms energy: -146.845170 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 22.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -489.824451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.824451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817892 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.117 local terms energy: -146.830071 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 21.993 (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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -483.411522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.411522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.831251 (E_RNA) where: Base-Base interactions energy: -354.105 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.055 local terms energy: -149.671480 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 20.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -466.663164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.663164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.309177 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -137.354 Base-Backbone interact. energy: 1.010 local terms energy: -136.532001 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 19.646 (S_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: 347 Temperature: 1.300000 Total energy: -475.361846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098501 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.003 local terms energy: -128.689054 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 20.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -457.991037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.214051 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -140.424 Base-Backbone interact. energy: 0.113 local terms energy: -130.508270 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 20.223 (S_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: 348 Temperature: 0.900000 Total energy: -539.306632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314083 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.278 local terms energy: -155.568110 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 22.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -516.960053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.960053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.003637 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -148.109 Base-Backbone interact. energy: -1.105 local terms energy: -162.798269 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 21.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -529.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001644 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.003 local terms energy: -162.344894 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 22.132 (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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -498.757439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.667650 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -141.346 Base-Backbone interact. energy: -1.552 local terms energy: -155.423082 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 21.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -496.116265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.116265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507355 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -147.708 Base-Backbone interact. energy: -1.700 local terms energy: -153.552992 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 20.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -492.370395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.370395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355147 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.002 local terms energy: -148.617144 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 16.985 (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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -498.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.743285 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.054 local terms energy: -144.098181 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 19.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -460.251025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.101523 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.006 local terms energy: -140.005775 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 21.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -444.462566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.462566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.109612 (E_RNA) where: Base-Base interactions energy: -330.930 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.050 local terms energy: -135.129476 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 21.647 (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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -474.821243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.821243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206155 (E_RNA) where: Base-Base interactions energy: -357.329 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.030 local terms energy: -139.846866 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 22.385 (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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -521.928199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.928199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.729907 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.014 local terms energy: -154.155541 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 19.802 (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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -524.255208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.255208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254209 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.014 local terms energy: -155.955724 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 19.999 (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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -519.443788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.443788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859937 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.007 local terms energy: -152.212793 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 19.416 (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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -502.092705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.092705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.753122 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.193 local terms energy: -139.949060 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 23.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -488.721246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.213346 (E_RNA) where: Base-Base interactions energy: -362.306 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.003 local terms energy: -144.904431 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 18.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -511.421007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.264164 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.020 local terms energy: -150.853788 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 19.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -473.861402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.861402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090177 (E_RNA) where: Base-Base interactions energy: -345.383 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.014 local terms energy: -147.693197 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 19.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -468.351652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.351652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.014705 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.019 local terms energy: -144.770339 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 19.663 (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: 349 Temperature: 1.300000 Total energy: -455.891542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.891542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.394879 (E_RNA) where: Base-Base interactions energy: -330.619 where: short stacking energy: -132.948 Base-Backbone interact. energy: 0.962 local terms energy: -147.737654 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 21.503 (S_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: 349 Temperature: 1.350000 Total energy: -449.132839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.132839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.624613 (E_RNA) where: Base-Base interactions energy: -333.147 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.069 local terms energy: -136.409025 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 20.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -533.280006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.253821 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.075 local terms energy: -162.175032 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 19.974 (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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -522.969544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.969544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898782 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.054 local terms energy: -158.643729 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -525.131639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574231 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.015 local terms energy: -153.361206 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 21.443 (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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -514.408929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.408929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479285 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.181 local terms energy: -143.767308 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 22.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -496.414796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.414796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548518 (E_RNA) where: Base-Base interactions energy: -368.012 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.026 local terms energy: -149.510309 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 21.134 (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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -490.848516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870044 (E_RNA) where: Base-Base interactions energy: -364.068 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.454 local terms energy: -147.347723 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 21.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -471.453358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751458 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -140.426 Base-Backbone interact. energy: 0.280 local terms energy: -133.596092 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 19.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -462.253309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.253309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.717612 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.176 local terms energy: -135.353517 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 21.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -455.841758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.095466 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.390 local terms energy: -132.084367 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 21.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -459.410493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.410493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.595073 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -134.511 Base-Backbone interact. energy: 0.605 local terms energy: -136.430921 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 20.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -514.303743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.303743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250711 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -156.478 Base-Backbone interact. energy: 0.480 local terms energy: -149.445037 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 22.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -516.745435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783107 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.010 local terms energy: -154.196300 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -525.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012919 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.013 local terms energy: -159.003153 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -515.268635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.291738 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.409 local terms energy: -148.736116 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 23.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -490.419556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.419556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.953102 (E_RNA) where: Base-Base interactions energy: -360.244 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.729 local terms energy: -150.979917 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 21.534 (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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -482.376202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.805398 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.162 local terms energy: -135.834600 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 21.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -478.915916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271693 (E_RNA) where: Base-Base interactions energy: -349.385 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.001 local terms energy: -148.884970 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 19.356 (S_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: -472.562704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472072 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -144.154 Base-Backbone interact. energy: 0.619 local terms energy: -143.203015 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 22.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -443.632731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.632731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.014711 (E_RNA) where: Base-Base interactions energy: -339.076 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.304 local terms energy: -124.635153 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 20.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -460.260018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.260018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081858 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.394 local terms energy: -138.200770 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 18.822 (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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -528.713655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.713655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.219186 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.982 local terms energy: -158.399481 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 21.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -521.214769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.214769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.422080 (E_RNA) where: Base-Base interactions energy: -380.467 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.821 local terms energy: -160.134121 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 20.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -509.005383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.005383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070868 (E_RNA) where: Base-Base interactions energy: -377.855 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.019 local terms energy: -151.196851 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 20.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -492.016744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454264 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -145.078 Base-Backbone interact. energy: 2.992 local terms energy: -154.112560 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 23.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -488.225967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962908 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.416 local terms energy: -140.776682 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 23.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -490.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.653164 (E_RNA) where: Base-Base interactions energy: -364.801 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.675 local terms energy: -146.177434 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 20.788 (S_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: 352 Temperature: 1.200000 Total energy: -488.978622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690572 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.045 local terms energy: -149.408506 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 17.712 (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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -465.488729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.683683 (E_RNA) where: Base-Base interactions energy: -347.865 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.303 local terms energy: -137.515690 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 20.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -480.966389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.966389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875432 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.400 local terms energy: -134.197636 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 20.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -452.144105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.144105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873044 (E_RNA) where: Base-Base interactions energy: -344.794 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.554 local terms energy: -128.524723 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 21.729 (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: 353 Temperature: 0.900000 Total energy: -527.054169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948361 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.309 local terms energy: -155.493147 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 20.894 (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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -533.086408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.086408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941269 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.089 local terms energy: -143.832144 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 18.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -516.158779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.158779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620041 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -149.418 Base-Backbone interact. energy: -1.636 local terms energy: -161.610940 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 20.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -503.836250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178331 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.105 local terms energy: -152.976643 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 19.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -488.583805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.583805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893438 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.002 local terms energy: -143.351419 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 19.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -490.496398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786173 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.060 local terms energy: -141.159199 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 22.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -479.110558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.110558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.788052 (E_RNA) where: Base-Base interactions energy: -354.031 where: short stacking energy: -129.386 Base-Backbone interact. energy: -1.140 local terms energy: -144.617561 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 20.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -477.151615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474247 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.099 local terms energy: -144.704469 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 22.323 (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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -465.225551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.225551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645223 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -131.995 Base-Backbone interact. energy: 1.024 local terms energy: -131.573186 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 17.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -447.074338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014443 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.656 local terms energy: -135.731964 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 25.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -529.166808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.696927 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -147.237 Base-Backbone interact. energy: 0.342 local terms energy: -169.171488 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 18.530 (S_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: 354 Temperature: 0.950000 Total energy: -514.860772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428088 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.299 local terms energy: -139.340119 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 21.567 (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: 354 Temperature: 1.000000 Total energy: -507.849305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.849305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655205 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -150.955 Base-Backbone interact. energy: -1.175 local terms energy: -159.780541 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 22.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -512.029742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.029742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844188 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.040 local terms energy: -152.683130 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 18.814 (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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -492.470934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.760515 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -145.467 Base-Backbone interact. energy: 0.155 local terms energy: -149.018683 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 22.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -488.341246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.341246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279281 (E_RNA) where: Base-Base interactions energy: -365.187 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.005 local terms energy: -146.087127 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 22.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -488.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.206448 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.075 local terms energy: -142.405958 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 21.077 (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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -465.384849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.384849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.937063 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.107 local terms energy: -135.240091 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 23.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -478.201765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.913489 (E_RNA) where: Base-Base interactions energy: -353.880 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.593 local terms energy: -144.441298 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 20.712 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -449.220498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.220498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.981733 (E_RNA) where: Base-Base interactions energy: -339.706 where: short stacking energy: -135.789 Base-Backbone interact. energy: 0.787 local terms energy: -131.062802 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 20.761 (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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -528.104259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.833047 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.097 local terms energy: -150.178088 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 19.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -517.614889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.614889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839282 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.889 local terms energy: -158.607365 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 19.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -508.184732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.184732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580517 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -153.127 Base-Backbone interact. energy: -1.406 local terms energy: -155.317667 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 26.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -485.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763432 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.107 local terms energy: -147.106015 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 19.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -500.818490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.905729 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.156 local terms energy: -143.882295 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 18.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -478.684881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.684881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.681391 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -144.220 Base-Backbone interact. energy: 0.566 local terms energy: -129.999726 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 21.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -478.423544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.423544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.167254 (E_RNA) where: Base-Base interactions energy: -355.553 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.547 local terms energy: -142.067297 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 19.744 (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: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -469.487238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818830 (E_RNA) where: Base-Base interactions energy: -344.171 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.356 local terms energy: -146.291577 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 21.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -464.584247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.584247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352639 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.593 local terms energy: -137.347832 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 21.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -441.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.091966 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -130.118 Base-Backbone interact. energy: -0.184 local terms energy: -127.158726 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 25.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -530.954438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.954438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.019735 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.104 local terms energy: -150.101348 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 21.065 (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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -514.438792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.748727 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.041 local terms energy: -160.861744 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 18.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -511.672287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.672287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.583803 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.057 local terms energy: -152.915620 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 22.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -493.167825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.167825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834004 (E_RNA) where: Base-Base interactions energy: -368.276 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.008 local terms energy: -148.550640 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 23.666 (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: 356 Temperature: 1.100000 Total energy: -495.484682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995059 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.052 local terms energy: -142.337742 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 21.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -477.861315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.861315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.881500 (E_RNA) where: Base-Base interactions energy: -350.733 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.005 local terms energy: -147.143767 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -477.540559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657456 (E_RNA) where: Base-Base interactions energy: -363.963 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.008 local terms energy: -134.686667 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 21.117 (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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -481.439782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.798095 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.006 local terms energy: -129.723757 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -453.378189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.378189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026743 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.213 local terms energy: -133.379595 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 19.649 (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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -442.080429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.080429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.848839 (E_RNA) where: Base-Base interactions energy: -332.695 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.047 local terms energy: -129.107074 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -535.890045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.890045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245285 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.021 local terms energy: -164.515129 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 21.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -515.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809564 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.049 local terms energy: -158.988578 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -526.015835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233415 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.031 local terms energy: -156.080603 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 20.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -507.476615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.617505 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.094 local terms energy: -150.001409 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 20.141 (S_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: 357 Temperature: 1.100000 Total energy: -495.342337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.342337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143868 (E_RNA) where: Base-Base interactions energy: -360.034 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.917 local terms energy: -153.193029 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 18.802 (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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -485.306963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.306963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.525601 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -145.794 Base-Backbone interact. energy: -1.634 local terms energy: -148.770522 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 19.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -472.770670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.770670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624859 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.039 local terms energy: -132.669044 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 19.854 (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: 357 Temperature: 1.250000 Total energy: -468.260096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.260096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331212 (E_RNA) where: Base-Base interactions energy: -347.576 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.168 local terms energy: -141.586809 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 21.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -460.667170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.667170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.687950 (E_RNA) where: Base-Base interactions energy: -344.967 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.854 local terms energy: -139.574935 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 23.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -434.871112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.871112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.906071 (E_RNA) where: Base-Base interactions energy: -324.987 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.282 local terms energy: -130.637252 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 21.035 (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: 358 Temperature: 0.900000 Total energy: -539.261556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664860 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.011 local terms energy: -160.726463 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 20.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -514.162996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.162996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775737 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.557 local terms energy: -155.209016 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 23.613 (S_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: 358 Temperature: 1.000000 Total energy: -514.523817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209594 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.019 local terms energy: -149.909238 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 21.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -495.008121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.715761 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.015 local terms energy: -147.963577 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 22.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -489.571492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.571492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857332 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -146.477 Base-Backbone interact. energy: 2.686 local terms energy: -132.280096 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -483.289263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.289263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.666479 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.023 local terms energy: -143.876788 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 19.377 (S_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: 358 Temperature: 1.200000 Total energy: -475.847772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848729 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -145.554 Base-Backbone interact. energy: -2.568 local terms energy: -140.763672 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 21.001 (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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -464.885955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.885955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.303138 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.210 local terms energy: -124.704838 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 20.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -470.763822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.763822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428600 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.011 local terms energy: -143.202529 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 21.665 (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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -450.186942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.186942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.282709 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.020 local terms energy: -132.165383 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 17.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -536.295117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241136 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.029 local terms energy: -157.092328 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 20.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -513.180715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.180715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.518317 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.019 local terms energy: -154.784729 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 18.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -513.221076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.322236 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.002 local terms energy: -160.681728 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 20.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -499.561967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.561967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940208 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.007 local terms energy: -156.414815 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 20.378 (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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -491.300240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948797 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.002 local terms energy: -147.299180 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 20.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -483.959783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.959783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.417585 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.166 local terms energy: -146.091928 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 22.458 (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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -472.841744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.841744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114053 (E_RNA) where: Base-Base interactions energy: -351.959 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.317 local terms energy: -140.838015 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 20.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -465.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.158459 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.014 local terms energy: -141.318712 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 18.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -464.339532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.339532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214994 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.005 local terms energy: -138.119861 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 21.875 (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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -451.031310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.639706 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.759 local terms energy: -128.781792 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 19.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -537.455698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293213 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.020 local terms energy: -160.758388 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 19.838 (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: 360 Temperature: 0.950000 Total energy: -518.721509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.721509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969484 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.011 local terms energy: -155.155799 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 22.248 (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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -505.052816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.052816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.651106 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.004 local terms energy: -157.014866 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 22.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -491.173747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941407 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -153.962 Base-Backbone interact. energy: 0.459 local terms energy: -145.599842 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 20.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -501.292459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.292459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006085 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -151.431 Base-Backbone interact. energy: 0.478 local terms energy: -148.450617 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 18.714 (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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -482.173351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318023 (E_RNA) where: Base-Base interactions energy: -359.385 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.097 local terms energy: -143.836596 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 21.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -466.625697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.625697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.159605 (E_RNA) where: Base-Base interactions energy: -345.287 where: short stacking energy: -137.647 Base-Backbone interact. energy: 0.216 local terms energy: -140.088355 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 18.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -469.422801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.422801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952093 (E_RNA) where: Base-Base interactions energy: -344.774 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.564 local terms energy: -141.614314 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 17.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -462.225693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.225693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536474 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.016 local terms energy: -135.309195 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 23.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -451.566500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.566500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.569499 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.007 local terms energy: -131.574771 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 20.003 (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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -545.550419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394399 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -158.622 Base-Backbone interact. energy: 1.897 local terms energy: -157.189758 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 20.844 (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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -522.850807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.850807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.988284 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -150.822414 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 22.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -508.566952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.566952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.036270 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -148.126 Base-Backbone interact. energy: 1.142 local terms energy: -149.824712 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 22.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -509.547243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043110 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.002 local terms energy: -157.135397 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 22.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -498.278714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.677378 (E_RNA) where: Base-Base interactions energy: -363.336 where: short stacking energy: -142.331 Base-Backbone interact. energy: -1.471 local terms energy: -151.869867 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 18.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -487.737902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.737902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.479057 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.621 local terms energy: -134.665561 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 19.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -475.830287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.455820 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.252 local terms energy: -145.509808 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 21.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -478.917583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.917583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.747033 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -147.272 Base-Backbone interact. energy: 2.248 local terms energy: -131.268271 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 19.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -462.632029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755292 (E_RNA) where: Base-Base interactions energy: -346.386 where: short stacking energy: -133.342 Base-Backbone interact. energy: 0.518 local terms energy: -136.887487 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 20.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -464.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045349 (E_RNA) where: Base-Base interactions energy: -352.529 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.160 local terms energy: -132.356384 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 20.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -532.783821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729137 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -156.940 Base-Backbone interact. energy: 2.933 local terms energy: -160.613169 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 20.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -526.255952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.255952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115324 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.016 local terms energy: -147.474296 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 19.859 (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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -519.656832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.756248 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.089 local terms energy: -143.432477 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 20.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -492.325352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.325352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441545 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.046 local terms energy: -151.725348 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 17.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -502.675132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847644 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.014 local terms energy: -143.853667 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -485.687790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.687790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002694 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.034 local terms energy: -148.104967 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 22.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -473.582401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.582401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757718 (E_RNA) where: Base-Base interactions energy: -361.160 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.362 local terms energy: -131.235612 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 19.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -472.369277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.369277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.026564 (E_RNA) where: Base-Base interactions energy: -363.079 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.614 local terms energy: -129.333467 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 20.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -463.259860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.259860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.572029 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.038 local terms energy: -135.715875 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 21.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -446.053271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.053271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.010328 (E_RNA) where: Base-Base interactions energy: -342.921 where: short stacking energy: -135.886 Base-Backbone interact. energy: -1.308 local terms energy: -123.781732 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 21.957 (S_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: 363 Temperature: 0.900000 Total energy: -529.611421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.985496 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -152.903 Base-Backbone interact. energy: 3.836 local terms energy: -165.029335 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 21.374 (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: 363 Temperature: 0.950000 Total energy: -527.504232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418257 (E_RNA) where: Base-Base interactions energy: -393.776 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.103 local terms energy: -157.539085 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 23.914 (S_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: 363 Temperature: 1.000000 Total energy: -521.149982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996115 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.036 local terms energy: -151.376635 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 23.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -503.000528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.568557 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -147.586 Base-Backbone interact. energy: -1.895 local terms energy: -153.388127 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -487.724513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.724513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.661308 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.090 local terms energy: -144.751664 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 20.937 (S_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: 363 Temperature: 1.150000 Total energy: -486.157831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.157831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.134843 (E_RNA) where: Base-Base interactions energy: -359.258 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.589 local terms energy: -147.287425 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 20.977 (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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -471.795822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.795822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315309 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.006 local terms energy: -149.729330 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 27.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -472.915581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.915581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253365 (E_RNA) where: Base-Base interactions energy: -364.757 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.130 local terms energy: -129.366673 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 21.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -459.959788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.959788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479085 (E_RNA) where: Base-Base interactions energy: -357.517 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.195 local terms energy: -124.766927 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 22.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -444.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.959929 (E_RNA) where: Base-Base interactions energy: -330.966 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.198 local terms energy: -129.795657 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 16.817 (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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -530.346007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.346007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100775 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.026 local terms energy: -161.900796 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 20.755 (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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -521.281298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.281298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846717 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -150.808 Base-Backbone interact. energy: 3.536 local terms energy: -158.408422 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 20.565 (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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -505.934605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.848915 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.029 local terms energy: -152.777376 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 18.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -503.967895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548525 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.064 local terms energy: -148.140231 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 20.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -487.692923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.692923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.988416 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.127 local terms energy: -149.013683 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 23.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -490.116306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.116306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.143634 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -139.295 Base-Backbone interact. energy: -1.374 local terms energy: -149.640463 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -481.324328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.324328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.764621 (E_RNA) where: Base-Base interactions energy: -371.655 where: short stacking energy: -143.905 Base-Backbone interact. energy: 5.732 local terms energy: -135.842200 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 20.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -467.283581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.944787 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.048 local terms energy: -136.073879 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 21.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -459.675071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.675071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.448967 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -138.174 Base-Backbone interact. energy: -0.500 local terms energy: -131.391525 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 18.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -461.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.401545 (E_RNA) where: Base-Base interactions energy: -344.306 where: short stacking energy: -139.806 Base-Backbone interact. energy: -1.046 local terms energy: -142.049860 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 26.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -529.872288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.795026 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.326 local terms energy: -155.464021 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 18.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -512.664632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.664632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949712 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.161 local terms energy: -141.558932 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 20.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -514.254514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.739737 (E_RNA) where: Base-Base interactions energy: -368.575 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.463 local terms energy: -162.702246 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -505.741025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.741025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887647 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.773 local terms energy: -153.870707 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 19.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -486.698763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225333 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.130 local terms energy: -144.427473 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 23.527 (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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -474.429601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.429601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901258 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.302 local terms energy: -135.454249 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 20.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -464.160706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.160706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.896057 (E_RNA) where: Base-Base interactions energy: -347.882 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.376 local terms energy: -136.638225 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 20.735 (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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -488.931669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858622 (E_RNA) where: Base-Base interactions energy: -366.299 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.150 local terms energy: -143.408989 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 20.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -456.749627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.749627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938523 (E_RNA) where: Base-Base interactions energy: -347.114 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.359 local terms energy: -129.465782 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 20.189 (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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -449.970792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.970792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424170 (E_RNA) where: Base-Base interactions energy: -339.413 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.284 local terms energy: -126.727303 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 16.453 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -539.432188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.432188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354576 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.014 local terms energy: -155.347719 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 19.922 (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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -517.574586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.493392 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.020 local terms energy: -158.871506 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 19.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -505.883026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128731 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.001 local terms energy: -144.832167 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 21.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -501.679246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.992595 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -141.184 Base-Backbone interact. energy: -1.674 local terms energy: -158.214342 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 21.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -497.501924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.501924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.312118 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.075 local terms energy: -140.182895 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 20.810 (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: 366 Temperature: 1.150000 Total energy: -480.204337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.204337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316217 (E_RNA) where: Base-Base interactions energy: -350.487 where: short stacking energy: -137.578 Base-Backbone interact. energy: 0.058 local terms energy: -151.887020 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 22.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -468.214343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.214343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325278 (E_RNA) where: Base-Base interactions energy: -345.910 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.023 local terms energy: -150.392051 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 28.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -462.739145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.739145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.242452 (E_RNA) where: Base-Base interactions energy: -348.255 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.020 local terms energy: -134.967216 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 20.503 (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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -456.472836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772717 (E_RNA) where: Base-Base interactions energy: -334.927 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.733 local terms energy: -142.112785 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 21.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -439.837744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280939 (E_RNA) where: Base-Base interactions energy: -334.339 where: short stacking energy: -128.168 Base-Backbone interact. energy: -0.039 local terms energy: -124.902572 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 19.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -527.901503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.901503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318203 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.125 local terms energy: -157.357635 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 21.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -517.791074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401598 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.224 local terms energy: -155.242696 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 22.611 (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: 367 Temperature: 1.000000 Total energy: -514.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821161 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -144.905 Base-Backbone interact. energy: -1.517 local terms energy: -162.528861 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 21.832 (S_DIST_RNA) chem. 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: -504.553956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823456 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -150.492 Base-Backbone interact. energy: -1.343 local terms energy: -163.577980 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 20.270 (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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -502.018755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.164350 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.185 local terms energy: -136.949357 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 21.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -484.419778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767221 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -140.025 Base-Backbone interact. energy: 0.008 local terms energy: -139.676851 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 19.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -462.336357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.336357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.888220 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.753 local terms energy: -136.363375 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 19.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -456.220009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.220009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.067323 (E_RNA) where: Base-Base interactions energy: -331.832 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.021 local terms energy: -142.213643 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 17.847 (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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -459.442540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.442540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941087 (E_RNA) where: Base-Base interactions energy: -334.775 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.288 local terms energy: -142.878082 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 18.499 (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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -472.423116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.423116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553464 (E_RNA) where: Base-Base interactions energy: -361.191 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.008 local terms energy: -132.354107 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 21.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -533.392985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.392985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609189 (E_RNA) where: Base-Base interactions energy: -386.248 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.142 local terms energy: -167.219778 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 20.216 (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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -532.091040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776197 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.035 local terms energy: -154.978876 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 21.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -507.641652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392852 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -145.234 Base-Backbone interact. energy: 0.107 local terms energy: -155.686058 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 22.751 (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: 368 Temperature: 1.050000 Total energy: -501.832931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342575 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.041 local terms energy: -131.254412 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 16.510 (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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -492.221326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737905 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -146.822 Base-Backbone interact. energy: -1.004 local terms energy: -147.871103 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -495.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598132 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.150 local terms energy: -137.043490 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 20.034 (S_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: 368 Temperature: 1.200000 Total energy: -452.211721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.211721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008677 (E_RNA) where: Base-Base interactions energy: -337.316 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.149 local terms energy: -131.543377 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -479.466529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.466529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563290 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.526 local terms energy: -147.981932 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 23.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -460.968521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.968521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.009677 (E_RNA) where: Base-Base interactions energy: -345.131 where: short stacking energy: -133.806 Base-Backbone interact. energy: 2.599 local terms energy: -139.477339 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 21.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -449.757715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.757715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.708180 (E_RNA) where: Base-Base interactions energy: -337.758 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.021 local terms energy: -135.928710 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 23.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -528.076428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394993 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.300 local terms energy: -160.542624 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 22.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -532.328327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987215 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.005 local terms energy: -148.711853 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 21.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -509.144073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.144073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.895195 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -149.882 Base-Backbone interact. energy: -1.436 local terms energy: -158.069130 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 22.751 (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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -507.797896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.323348 (E_RNA) where: Base-Base interactions energy: -368.239 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.006 local terms energy: -162.078682 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 22.525 (S_DIST_RNA) chem. 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: -493.459651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406293 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -153.367 Base-Backbone interact. energy: -1.057 local terms energy: -145.097539 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 22.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -473.649482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.749480 (E_RNA) where: Base-Base interactions energy: -358.160 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.079 local terms energy: -135.511157 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 20.100 (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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -471.943982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.943982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136678 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.589 local terms energy: -143.469869 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 20.193 (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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -483.100126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.100126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.625942 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.141 local terms energy: -146.898298 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 21.526 (S_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: 369 Temperature: 1.300000 Total energy: -466.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.384133 (E_RNA) where: Base-Base interactions energy: -347.247 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.229 local terms energy: -143.908201 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 25.063 (S_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: 369 Temperature: 1.350000 Total energy: -457.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523711 (E_RNA) where: Base-Base interactions energy: -348.873 where: short stacking energy: -141.521 Base-Backbone interact. energy: -1.154 local terms energy: -127.496288 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 20.141 (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: 370 Temperature: 0.900000 Total energy: -520.119906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.863905 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.090 local terms energy: -153.006487 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 21.744 (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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -517.133191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242930 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.053 local terms energy: -148.713769 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 21.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -513.195643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.195643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908804 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.596 local terms energy: -153.892372 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 21.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -500.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269117 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.914 local terms energy: -141.649333 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 18.684 (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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -500.984222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.984222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.033315 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.089 local terms energy: -145.008908 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 18.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -483.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.837476 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -145.742 Base-Backbone interact. energy: 2.416 local terms energy: -150.173064 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 21.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -482.167271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.167271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.567821 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.044 local terms energy: -142.066002 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 20.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -465.510186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.697184 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.056 local terms energy: -142.795434 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 24.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -461.758480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.758480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.415114 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.158 local terms energy: -128.368492 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 23.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -462.979577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.979577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.523996 (E_RNA) where: Base-Base interactions energy: -336.522 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.020 local terms energy: -150.981948 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 24.544 (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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -525.992905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.992905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.668771 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -153.331 Base-Backbone interact. energy: 0.385 local terms energy: -155.259561 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 17.676 (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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -521.055169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.608779 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -158.790 Base-Backbone interact. energy: 0.345 local terms energy: -156.296059 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 21.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -509.740473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254464 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.575 local terms energy: -158.265332 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 21.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -505.512235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.093936 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.053 local terms energy: -158.390900 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 22.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -496.700847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.700847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.321256 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -156.129 Base-Backbone interact. energy: 2.608 local terms energy: -148.206780 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 21.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -488.568351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.568351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.271404 (E_RNA) where: Base-Base interactions energy: -366.561 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.375 local terms energy: -144.335691 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 22.703 (S_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: 371 Temperature: 1.200000 Total energy: -478.495941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038220 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.003 local terms energy: -137.392925 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 20.542 (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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -468.921565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.921565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321058 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.026 local terms energy: -145.750318 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 20.399 (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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -462.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.505840 (E_RNA) where: Base-Base interactions energy: -344.413 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.189 local terms energy: -141.903806 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 23.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -461.119917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.119917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873224 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.839 local terms energy: -143.339425 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 20.753 (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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -534.751133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.751133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887818 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.801 local terms energy: -162.167657 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 19.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -525.050427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.050427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844869 (E_RNA) where: Base-Base interactions energy: -376.140 where: short stacking energy: -148.840 Base-Backbone interact. energy: -1.748 local terms energy: -165.956857 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 18.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -520.574289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782688 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.057 local terms energy: -161.142846 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 21.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -497.315955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415962 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -146.846 Base-Backbone interact. energy: 0.014 local terms energy: -155.284522 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 22.100 (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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -489.955016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.475265 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.180 local terms energy: -154.252087 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 19.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -481.469079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241312 (E_RNA) where: Base-Base interactions energy: -352.423 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.249 local terms energy: -147.569846 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 18.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -481.522936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.522936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794074 (E_RNA) where: Base-Base interactions energy: -359.156 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.276 local terms energy: -143.362486 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 21.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -472.690062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036135 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.149 local terms energy: -132.544832 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 22.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -455.612367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.622095 (E_RNA) where: Base-Base interactions energy: -350.591 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.804 local terms energy: -129.227727 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 25.010 (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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -454.644804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.644804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.352285 (E_RNA) where: Base-Base interactions energy: -338.132 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.044 local terms energy: -138.176171 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 21.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -528.550859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073776 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -157.322 Base-Backbone interact. energy: -1.446 local terms energy: -161.127384 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 21.523 (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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -516.643813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952999 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -149.080 Base-Backbone interact. energy: 0.375 local terms energy: -152.398336 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 20.309 (S_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: 373 Temperature: 1.000000 Total energy: -518.704027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209599 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.006 local terms energy: -154.830364 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 21.506 (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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -499.826980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.826980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333888 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.017 local terms energy: -143.505938 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -493.367923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.367923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936033 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.023 local terms energy: -145.868007 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 19.568 (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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -483.309999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.309999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726107 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -138.232 Base-Backbone interact. energy: -0.004 local terms energy: -140.997409 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 20.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -482.620867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.620867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.572359 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.344 local terms energy: -132.840765 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 19.951 (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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -454.325985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779932 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.257 local terms energy: -126.770263 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 20.454 (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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -449.206932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.206932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702538 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.744 local terms energy: -147.118611 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 23.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -454.738659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.738659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.566523 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.925 local terms energy: -125.163566 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 17.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -532.098486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.098486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497161 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.014 local terms energy: -156.159271 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 24.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -522.251662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.270076 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.444 local terms energy: -159.118183 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -507.411050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.411050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761921 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.688 local terms energy: -159.157138 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 22.351 (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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -510.985651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.985651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235713 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.276 local terms energy: -160.046281 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -485.732448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.010749 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -144.832 Base-Backbone interact. energy: 0.964 local terms energy: -146.844082 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 22.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -499.013629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.949770 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -144.012 Base-Backbone interact. energy: -1.308 local terms energy: -140.973697 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 18.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -489.611611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385662 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.005 local terms energy: -144.686471 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 21.774 (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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -476.602074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.642102 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.106 local terms energy: -127.619770 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 23.040 (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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -455.597410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.127755 (E_RNA) where: Base-Base interactions energy: -338.399 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.036 local terms energy: -135.692530 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 18.530 (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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -415.991853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.991853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.172242 (E_RNA) where: Base-Base interactions energy: -313.260 where: short stacking energy: -119.913 Base-Backbone interact. energy: 0.134 local terms energy: -124.046657 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 21.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -532.921359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948385 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.061 local terms energy: -158.806432 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -517.200995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.474007 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.428 local terms energy: -160.812369 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 23.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -506.480409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.480409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270952 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.005 local terms energy: -143.573708 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 20.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -489.557017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.557017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870973 (E_RNA) where: Base-Base interactions energy: -363.053 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.523 local terms energy: -147.295283 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 21.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -502.577004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.439700 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.009 local terms energy: -155.049779 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 21.863 (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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -487.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.345585 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.042 local terms energy: -136.127027 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -475.139955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.558500 (E_RNA) where: Base-Base interactions energy: -354.250 where: short stacking energy: -135.923 Base-Backbone interact. energy: -0.153 local terms energy: -140.156388 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 19.419 (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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -474.114328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.114328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571219 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.288 local terms energy: -139.567823 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 18.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -461.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.417696 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.020 local terms energy: -138.013950 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 17.238 (S_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: 375 Temperature: 1.350000 Total energy: -418.117678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.117678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.879754 (E_RNA) where: Base-Base interactions energy: -308.216 where: short stacking energy: -122.254 Base-Backbone interact. energy: 0.758 local terms energy: -129.421589 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 18.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -519.345269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634531 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.082 local terms energy: -157.564480 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 22.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -521.663776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.663776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651384 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -149.367 Base-Backbone interact. energy: 0.870 local terms energy: -154.909843 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 20.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -506.518210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421076 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.002 local terms energy: -147.274403 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 21.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -499.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787805 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.014 local terms energy: -152.219325 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 21.037 (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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -497.509134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521461 (E_RNA) where: Base-Base interactions energy: -370.238 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.561 local terms energy: -145.722550 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -487.055506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.055506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.769027 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -149.556 Base-Backbone interact. energy: -1.698 local terms energy: -149.067677 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 22.714 (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: 376 Temperature: 1.200000 Total energy: -479.741218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141973 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.017 local terms energy: -136.736237 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 21.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -469.603377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.603377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.319990 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.006 local terms energy: -138.775048 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 19.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -473.928030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.928030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.979863 (E_RNA) where: Base-Base interactions energy: -360.485 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.012 local terms energy: -132.483052 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 19.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -454.236915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.236915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046978 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -130.084 Base-Backbone interact. energy: -0.021 local terms energy: -139.561768 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 21.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -525.598705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576632 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.053 local terms energy: -165.102034 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 18.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -527.637148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.637148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421019 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.004 local terms energy: -158.732078 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 21.784 (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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -504.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465138 (E_RNA) where: Base-Base interactions energy: -371.603 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.002 local terms energy: -153.860549 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 21.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -508.352422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.455641 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.013 local terms energy: -152.799686 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 20.103 (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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -502.274629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.274629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.489710 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.125 local terms energy: -148.757234 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 21.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -488.765891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320604 (E_RNA) where: Base-Base interactions energy: -358.590 where: short stacking energy: -140.288 Base-Backbone interact. energy: -2.158 local terms energy: -148.572692 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 20.555 (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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -479.682141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745128 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -143.513 Base-Backbone interact. energy: -1.157 local terms energy: -140.578651 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 24.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -469.632674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.632674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904453 (E_RNA) where: Base-Base interactions energy: -355.491 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.074 local terms energy: -134.339988 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 20.272 (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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -465.322373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.322373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.025963 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.009 local terms energy: -140.102775 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -456.807769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.837556 (E_RNA) where: Base-Base interactions energy: -331.945 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.183 local terms energy: -142.709279 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 18.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -513.713390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.713390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963442 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.004 local terms energy: -162.583484 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 23.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -526.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163618 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.142 local terms energy: -153.535549 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 20.270 (S_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: 378 Temperature: 1.000000 Total energy: -514.400912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.995814 (E_RNA) where: Base-Base interactions energy: -380.757 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.269 local terms energy: -157.970341 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 24.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -490.052288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.052288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723615 (E_RNA) where: Base-Base interactions energy: -357.623 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.008 local terms energy: -155.092572 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 22.671 (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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -486.964345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.964345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.066865 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -134.020 Base-Backbone interact. energy: 0.193 local terms energy: -139.771973 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 19.103 (S_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: 378 Temperature: 1.150000 Total energy: -478.942029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.831468 (E_RNA) where: Base-Base interactions energy: -342.410 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.401 local terms energy: -157.019906 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 20.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -475.911676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.668165 (E_RNA) where: Base-Base interactions energy: -348.730 where: short stacking energy: -141.362 Base-Backbone interact. energy: 0.499 local terms energy: -147.437096 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 19.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -480.610155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.610155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710641 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.581 local terms energy: -144.988990 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 21.100 (S_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: 378 Temperature: 1.300000 Total energy: -468.006795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.006795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451554 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.395 local terms energy: -126.701119 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 20.445 (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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -440.947605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.947605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262989 (E_RNA) where: Base-Base interactions energy: -332.351 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.006 local terms energy: -127.906717 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 19.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -521.902673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633204 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.019 local terms energy: -165.703493 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 20.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -528.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977551 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.009 local terms energy: -150.623549 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 20.891 (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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -507.929000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104273 (E_RNA) where: Base-Base interactions energy: -370.158 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.003 local terms energy: -154.944137 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 17.175 (S_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: 379 Temperature: 1.050000 Total energy: -496.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.090959 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.918 local terms energy: -144.450243 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 21.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -500.446812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.446812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896890 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -144.800 Base-Backbone interact. energy: 0.197 local terms energy: -148.833196 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 23.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -489.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285948 (E_RNA) where: Base-Base interactions energy: -359.494 where: short stacking energy: -136.396 Base-Backbone interact. energy: 0.455 local terms energy: -151.246115 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 20.920 (S_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: 379 Temperature: 1.200000 Total energy: -475.709888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890382 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.014 local terms energy: -132.700850 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 19.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -462.289957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.289957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130099 (E_RNA) where: Base-Base interactions energy: -347.301 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.323 local terms energy: -136.506542 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 21.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -450.571036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782098 (E_RNA) where: Base-Base interactions energy: -346.732 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.104 local terms energy: -125.946461 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 22.211 (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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -452.233924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392118 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.663 local terms energy: -136.119896 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 17.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -523.564618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.564618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581331 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.284 local terms energy: -155.588537 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 19.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -514.821914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.821914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979751 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.295 local terms energy: -157.607751 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 22.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -500.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.662222 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.181 local terms energy: -148.309688 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 23.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -495.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537966 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.006 local terms energy: -141.377442 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -492.320103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419816 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.175 local terms energy: -155.594480 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 23.100 (S_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: 380 Temperature: 1.150000 Total energy: -483.164535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.164535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.897018 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -136.336 Base-Backbone interact. energy: -1.107 local terms energy: -153.205580 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 23.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -472.120190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.041583 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.778 local terms energy: -134.867722 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 20.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -466.877270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.877270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786875 (E_RNA) where: Base-Base interactions energy: -344.904 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.077 local terms energy: -139.805920 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 17.910 (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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -457.155571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.155571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.647864 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.908 local terms energy: -130.824845 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 16.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -440.420127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.420127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.674257 (E_RNA) where: Base-Base interactions energy: -333.998 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.021 local terms energy: -130.654347 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 24.254 (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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -524.872341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.872341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.821023 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.310 local terms energy: -159.753673 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 17.949 (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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -510.708352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.171161 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -147.490 Base-Backbone interact. energy: 1.825 local terms energy: -155.981539 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 20.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -513.385320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.281974 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.370 local terms energy: -151.054682 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 19.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -499.096772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.096772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475552 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.396 local terms energy: -152.588088 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 18.379 (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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -507.244415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.800376 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.004 local terms energy: -157.656218 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 20.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -487.081430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.081430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771997 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.647 local terms energy: -144.046303 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 21.691 (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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -470.733068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.733068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.224911 (E_RNA) where: Base-Base interactions energy: -346.096 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.061 local terms energy: -144.067501 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 19.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -471.754705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.754705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.443114 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.225 local terms energy: -127.977636 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 19.688 (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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -444.245387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.245387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.633662 (E_RNA) where: Base-Base interactions energy: -337.733 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.024 local terms energy: -125.876926 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 19.388 (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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -472.174713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.174713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.294508 (E_RNA) where: Base-Base interactions energy: -353.761 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.006 local terms energy: -136.528055 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 18.120 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -520.525813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.525813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.475289 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.368 local terms energy: -162.908696 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 20.949 (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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -509.738927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.137870 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.604 local terms energy: -153.846444 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 21.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -505.848865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.848865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.198573 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.010 local terms energy: -147.986623 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 22.350 (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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -504.616975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.616975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545080 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.062 local terms energy: -146.260551 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 19.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -497.862382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745447 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.189 local terms energy: -149.347368 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 21.883 (S_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: 382 Temperature: 1.150000 Total energy: -489.942305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356819 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.116 local terms energy: -138.926823 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 21.415 (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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -474.708247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.708247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093855 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.103 local terms energy: -135.452869 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 20.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -463.127741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.127741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080508 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.114 local terms energy: -131.618262 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 21.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -456.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.197529 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.187 local terms energy: -137.904710 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 20.287 (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: 382 Temperature: 1.350000 Total energy: -438.408920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.408920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.824833 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.102 local terms energy: -142.514774 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 23.416 (S_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: 383 Temperature: 0.900000 Total energy: -524.209105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156562 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.958 local terms energy: -153.369936 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 17.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -517.618983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370214 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.012 local terms energy: -147.457810 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 20.751 (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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -518.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475990 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.390 local terms energy: -153.485200 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 19.374 (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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -498.143894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.441503 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.511 local terms energy: -137.024279 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 22.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -496.371824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320483 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.140 local terms energy: -152.492355 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 22.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -479.929381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.929381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.896998 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.893 local terms energy: -141.229510 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 23.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -464.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.071030 (E_RNA) where: Base-Base interactions energy: -346.225 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.038 local terms energy: -137.807414 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 19.890 (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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -462.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.428229 (E_RNA) where: Base-Base interactions energy: -334.421 where: short stacking energy: -121.123 Base-Backbone interact. energy: -0.003 local terms energy: -149.003937 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -462.784164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.577306 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.566 local terms energy: -138.667641 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 17.793 (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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -444.374155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.374155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.273482 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -128.280 Base-Backbone interact. energy: -0.286 local terms energy: -140.992016 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 18.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -520.178215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114750 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.064 local terms energy: -152.696185 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 21.937 (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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -517.012072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.872068 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.102 local terms energy: -156.769600 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 20.860 (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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -511.673559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.324130 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -151.219 Base-Backbone interact. energy: 3.868 local terms energy: -153.455931 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 18.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -497.333902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.333902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739034 (E_RNA) where: Base-Base interactions energy: -365.385 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.010 local terms energy: -152.343817 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 20.405 (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: 384 Temperature: 1.100000 Total energy: -494.207295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.575553 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.640 local terms energy: -149.828793 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 21.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -485.104742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498641 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.133 local terms energy: -145.484332 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 18.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -489.562897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.967978 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.811 local terms energy: -143.987081 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 16.405 (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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -473.973012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.973012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.801757 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.062 local terms energy: -132.506485 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 19.829 (S_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: -449.024617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.024617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.735968 (E_RNA) where: Base-Base interactions energy: -338.189 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.585 local terms energy: -131.961836 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 21.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -472.944001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.773510 (E_RNA) where: Base-Base interactions energy: -350.688 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.001 local terms energy: -144.084463 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 21.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -529.082078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139105 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.021 local terms energy: -159.165678 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 23.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -511.572385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.572385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157221 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.022 local terms energy: -156.392849 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 18.585 (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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -506.693241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.693241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.204868 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.642 local terms energy: -154.287229 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 21.512 (S_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: 385 Temperature: 1.050000 Total energy: -495.947636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904091 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.108 local terms energy: -147.940699 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 18.956 (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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -492.147591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.237545 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.160 local terms energy: -144.439603 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 18.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -505.533885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.533885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.588693 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.829 local terms energy: -150.009293 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 22.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -473.943017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.134419 (E_RNA) where: Base-Base interactions energy: -348.049 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.368 local terms energy: -145.717523 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 20.191 (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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -464.908813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.908813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.098791 (E_RNA) where: Base-Base interactions energy: -345.524 where: short stacking energy: -127.869 Base-Backbone interact. energy: -0.005 local terms energy: -136.569885 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -463.549476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.549476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300498 (E_RNA) where: Base-Base interactions energy: -348.835 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.009 local terms energy: -133.457345 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 18.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -453.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.528564 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.492 local terms energy: -139.442552 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 23.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -512.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.677529 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.019 local terms energy: -158.753532 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 21.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -508.074205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756583 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.117 local terms energy: -149.528677 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 19.682 (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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -510.316934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.316934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.792770 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -151.328 Base-Backbone interact. energy: -2.635 local terms energy: -156.566594 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 22.476 (S_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: -498.654577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.654577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.959866 (E_RNA) where: Base-Base interactions energy: -362.458 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.004 local terms energy: -157.497708 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 21.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -483.525644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.525644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701668 (E_RNA) where: Base-Base interactions energy: -346.284 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.006 local terms energy: -155.411453 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 18.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -493.169510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497446 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.039 local terms energy: -140.290535 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 20.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -476.861695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.861695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.473622 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.383 local terms energy: -135.063649 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 23.612 (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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -469.458375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.458375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.375931 (E_RNA) where: Base-Base interactions energy: -363.770 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.025 local terms energy: -125.581646 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 19.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -459.625006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.625006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.223409 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.138 local terms energy: -129.082783 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 17.598 (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: 386 Temperature: 1.350000 Total energy: -451.787820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.787820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.218067 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -129.181 Base-Backbone interact. energy: 1.130 local terms energy: -135.803253 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 20.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -528.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233536 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.487 local terms energy: -164.452166 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 22.229 (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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -527.270776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.270776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139214 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.012 local terms energy: -156.759615 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 20.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -506.777501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.777501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.213759 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -152.679 Base-Backbone interact. energy: -1.398 local terms energy: -152.833774 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 20.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -510.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.183540 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.039 local terms energy: -153.144878 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 22.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -506.282115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.282115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.718874 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -151.701 Base-Backbone interact. energy: 2.728 local terms energy: -148.737401 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 18.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -486.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.728444 (E_RNA) where: Base-Base interactions energy: -366.669 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.385 local terms energy: -143.674800 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 24.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -477.890041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587244 (E_RNA) where: Base-Base interactions energy: -361.338 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.112 local terms energy: -137.136504 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 20.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -473.712055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.712055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.318910 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.006 local terms energy: -137.273072 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 19.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -466.349336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.018773 (E_RNA) where: Base-Base interactions energy: -350.145 where: short stacking energy: -134.837 Base-Backbone interact. energy: -1.400 local terms energy: -136.473862 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 21.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.997427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.347510 (E_RNA) where: Base-Base interactions energy: -350.954 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.068 local terms energy: -139.325558 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 17.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -523.101110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.101110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220220 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.004 local terms energy: -160.526522 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 20.119 (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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -524.552224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.552224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807095 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -152.046 Base-Backbone interact. energy: 0.116 local terms energy: -164.794705 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 21.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -504.933712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.254195 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.003 local terms energy: -145.190529 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 19.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -476.562601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504476 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.482 local terms energy: -135.498979 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 16.942 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -492.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624346 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.008 local terms energy: -147.860471 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 20.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -486.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903619 (E_RNA) where: Base-Base interactions energy: -361.914 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.067 local terms energy: -144.922594 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 20.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -458.142181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.674394 (E_RNA) where: Base-Base interactions energy: -343.490 where: short stacking energy: -130.064 Base-Backbone interact. energy: -0.035 local terms energy: -136.150059 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 21.532 (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: 388 Temperature: 1.250000 Total energy: -474.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633370 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.084 local terms energy: -135.578185 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 19.652 (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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -468.958803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.958803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910061 (E_RNA) where: Base-Base interactions energy: -348.064 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.673 local terms energy: -142.173027 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 21.951 (S_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: 388 Temperature: 1.350000 Total energy: -461.851075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.851075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.005600 (E_RNA) where: Base-Base interactions energy: -353.621 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.214 local terms energy: -127.170045 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 19.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -529.679850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344543 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.013 local terms energy: -155.709086 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 18.665 (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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -509.564267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.564267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.255141 (E_RNA) where: Base-Base interactions energy: -375.177 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.657 local terms energy: -154.421561 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 20.691 (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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -512.846166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.846166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244721 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.047 local terms energy: -157.384749 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 18.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -517.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.094820 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.015 local terms energy: -154.039582 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 19.568 (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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -500.591648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911489 (E_RNA) where: Base-Base interactions energy: -363.779 where: short stacking energy: -154.373 Base-Backbone interact. energy: -1.454 local terms energy: -157.679165 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 22.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -495.696657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422346 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.039 local terms energy: -148.272972 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 20.726 (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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -476.744708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.744708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731130 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.104 local terms energy: -134.273206 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 19.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -464.619849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.972341 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.033 local terms energy: -127.485663 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 22.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -465.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.571726 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.135 local terms energy: -130.833173 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 16.694 (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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -452.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.288925 (E_RNA) where: Base-Base interactions energy: -343.635 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.036 local terms energy: -128.618720 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 19.589 (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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -524.392682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.392682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976368 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.005 local terms energy: -160.005731 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 20.584 (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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -515.207573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341369 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.677 local terms energy: -153.453456 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 23.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -515.308403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.308403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.617701 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -157.968 Base-Backbone interact. energy: 2.525 local terms energy: -154.274608 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 19.309 (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: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -504.142511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.142511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.533317 (E_RNA) where: Base-Base interactions energy: -367.841 where: short stacking energy: -154.246 Base-Backbone interact. energy: -1.257 local terms energy: -160.435525 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 25.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -488.749856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.749856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985544 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.017 local terms energy: -146.208653 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 21.236 (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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -477.114913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.793450 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.165 local terms energy: -130.607382 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 21.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -478.411338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759938 (E_RNA) where: Base-Base interactions energy: -360.163 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.008 local terms energy: -136.589524 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 18.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -467.384869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.384869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239118 (E_RNA) where: Base-Base interactions energy: -349.784 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.104 local terms energy: -141.350603 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 23.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -460.091043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.091043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.833355 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.287 local terms energy: -140.925299 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 24.742 (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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -454.039597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.039597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.151165 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.006 local terms energy: -147.313917 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 22.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -527.762344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209942 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.290 local terms energy: -162.685161 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 21.448 (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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -515.924324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.924324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.442164 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.058 local terms energy: -155.764498 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 20.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -515.049691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.049691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663513 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.166 local terms energy: -157.128238 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 17.614 (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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -503.851508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.320863 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.398 local terms energy: -147.893939 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 20.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -485.434454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612220 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.082 local terms energy: -125.825599 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 20.178 (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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -481.789169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.789169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.577635 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.883 local terms energy: -146.892635 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 22.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -478.106582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.106582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954709 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -141.973 Base-Backbone interact. energy: -1.283 local terms energy: -140.329762 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 23.848 (S_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: -466.580231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713851 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.167 local terms energy: -126.565493 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 17.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -442.957124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.957124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.661326 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.164 local terms energy: -130.211570 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 21.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -441.613749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.613749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.041571 (E_RNA) where: Base-Base interactions energy: -326.276 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.661 local terms energy: -137.104994 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 22.428 (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: 392 Temperature: 0.900000 Total energy: -529.252005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188765 (E_RNA) where: Base-Base interactions energy: -393.040 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.207 local terms energy: -156.941814 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 20.937 (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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -521.447965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280589 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.130 local terms energy: -157.545943 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 21.833 (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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -506.994130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.994130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.483472 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.788 local terms energy: -156.671400 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 23.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -505.765084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022831 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.462 local terms energy: -155.210408 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 20.258 (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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -504.019041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827889 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.070 local terms energy: -148.204531 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 20.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -488.491603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.491603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424975 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.213 local terms energy: -145.885952 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 22.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -490.887903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.976137 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.307 local terms energy: -146.695567 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 21.088 (S_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: 392 Temperature: 1.250000 Total energy: -472.078401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.078401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420283 (E_RNA) where: Base-Base interactions energy: -356.353 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.213 local terms energy: -133.853934 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 18.342 (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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -455.880543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.880543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220948 (E_RNA) where: Base-Base interactions energy: -328.538 where: short stacking energy: -130.234 Base-Backbone interact. energy: -1.498 local terms energy: -149.185032 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 23.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -443.666094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.666094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.290236 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -128.736 Base-Backbone interact. energy: -1.955 local terms energy: -129.611500 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 24.624 (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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -518.876475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.876475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.398910 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.037 local terms energy: -157.385853 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 17.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -515.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979438 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.895 local terms energy: -163.723818 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 20.008 (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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -520.495767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.495767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867242 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.005 local terms energy: -149.985789 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 18.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -495.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303514 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.002 local terms energy: -142.391293 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 19.235 (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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -507.903202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.903202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119019 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.026 local terms energy: -140.971321 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 19.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -514.024528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.024528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647594 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.109 local terms energy: -148.555639 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 20.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -464.974602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.974602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427819 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.066 local terms energy: -129.266206 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 20.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -464.337085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.337085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.637700 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.794 local terms energy: -140.515917 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 22.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -457.067999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.067999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460576 (E_RNA) where: Base-Base interactions energy: -339.778 where: short stacking energy: -127.302 Base-Backbone interact. energy: -0.452 local terms energy: -134.230851 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 17.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -453.446109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.446109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575857 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.336 local terms energy: -133.196964 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 23.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -524.546327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.546327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213814 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -156.238 Base-Backbone interact. energy: -1.121 local terms energy: -156.448561 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 21.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -519.432204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.432204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572534 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.031 local terms energy: -153.731836 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 21.140 (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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -507.959511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.709300 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -146.513 Base-Backbone interact. energy: -1.451 local terms energy: -155.953167 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 21.750 (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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -505.946356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.946356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486457 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.005 local terms energy: -148.101479 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 22.540 (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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -510.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845886 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -155.310 Base-Backbone interact. energy: 0.341 local terms energy: -134.988065 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 19.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -494.299738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.268547 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.350 local terms energy: -138.494859 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 18.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -477.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573738 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.235 local terms energy: -129.020691 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 19.493 (S_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: 394 Temperature: 1.250000 Total energy: -463.118379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.048717 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.994 local terms energy: -144.898369 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 22.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -458.284239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.284239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606657 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.092 local terms energy: -142.445178 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 21.322 (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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -460.231127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382763 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.008 local terms energy: -139.538126 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 24.152 (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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -526.125421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.125421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463639 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.002 local terms energy: -164.193280 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 21.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -519.823348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.823348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747149 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -154.298 Base-Backbone interact. energy: -1.746 local terms energy: -159.420831 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 22.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -511.941442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.941442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.394276 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.001 local terms energy: -160.029595 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 20.453 (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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -505.453892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.453892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.402646 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.219 local terms energy: -159.322608 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 23.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -505.834172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.098447 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -146.003 Base-Backbone interact. energy: 0.128 local terms energy: -158.667860 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 24.264 (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: 395 Temperature: 1.150000 Total energy: -482.900924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.900924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.769275 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.038 local terms energy: -138.599700 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 22.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -502.984511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.984511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.844929 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.021 local terms energy: -154.080919 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 17.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -487.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.846091 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -127.576 Base-Backbone interact. energy: -2.340 local terms energy: -149.076526 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 21.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -470.359559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.359559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750703 (E_RNA) where: Base-Base interactions energy: -347.468 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.654 local terms energy: -143.628516 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 21.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -444.145449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.145449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.327902 (E_RNA) where: Base-Base interactions energy: -344.697 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.080 local terms energy: -121.550933 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 22.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -521.707398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.967971 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.769 local terms energy: -153.671875 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 22.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -526.536680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.536680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131905 (E_RNA) where: Base-Base interactions energy: -378.512 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.735 local terms energy: -166.884496 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 19.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -507.111760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.111760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654935 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.026 local terms energy: -142.179862 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 19.543 (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: 396 Temperature: 1.050000 Total energy: -498.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422760 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.018 local terms energy: -152.728470 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 21.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -494.468364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.570039 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.190 local terms energy: -154.114410 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 19.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -487.002395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.002395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.476017 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.992 local terms energy: -144.248146 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 21.474 (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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -474.454353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.454353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937711 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.717 local terms energy: -143.449942 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 23.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -468.759214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.403307 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -141.249 Base-Backbone interact. energy: 0.458 local terms energy: -134.572444 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 20.644 (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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -434.828429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.828429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276920 (E_RNA) where: Base-Base interactions energy: -299.562 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.702 local terms energy: -149.012383 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -451.557962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.557962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108160 (E_RNA) where: Base-Base interactions energy: -338.267 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.024 local terms energy: -132.817555 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 19.550 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -525.035162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208796 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -156.505 Base-Backbone interact. energy: -1.257 local terms energy: -153.399375 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 22.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -515.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615871 (E_RNA) where: Base-Base interactions energy: -375.388 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.055 local terms energy: -163.172910 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 23.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -513.477445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.229624 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.039 local terms energy: -159.137311 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 21.752 (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: 397 Temperature: 1.050000 Total energy: -498.344642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.344642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594940 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -149.655 Base-Backbone interact. energy: 0.736 local terms energy: -145.280442 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -505.838607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.838607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237577 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.286 local terms energy: -138.999634 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 18.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -496.513756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.513756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233501 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.008 local terms energy: -144.747991 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 19.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -490.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.687634 (E_RNA) where: Base-Base interactions energy: -360.291 where: short stacking energy: -154.018 Base-Backbone interact. energy: 0.064 local terms energy: -149.460125 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 19.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -471.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060200 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -136.579 Base-Backbone interact. energy: 0.315 local terms energy: -139.439650 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 20.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -454.643602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.643602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.322448 (E_RNA) where: Base-Base interactions energy: -335.555 where: short stacking energy: -139.560 Base-Backbone interact. energy: 0.199 local terms energy: -139.966518 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -459.374325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.374325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033247 (E_RNA) where: Base-Base interactions energy: -349.819 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.892 local terms energy: -133.322145 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 24.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -527.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407465 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -158.774 Base-Backbone interact. energy: -1.171 local terms energy: -166.555053 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 24.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -507.844066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.844066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.313225 (E_RNA) where: Base-Base interactions energy: -370.572 where: short stacking energy: -148.679 Base-Backbone interact. energy: -2.017 local terms energy: -155.724440 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 20.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -511.024550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.888295 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.171 local terms energy: -155.706761 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 16.864 (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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -506.560717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.560717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.540708 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.002 local terms energy: -156.221618 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 16.980 (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: 398 Temperature: 1.100000 Total energy: -485.549402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376557 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.008 local terms energy: -149.385582 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 19.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -498.398128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.398128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.747308 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.019 local terms energy: -135.952112 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 19.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -480.941778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.941778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075305 (E_RNA) where: Base-Base interactions energy: -365.738 where: short stacking energy: -139.991 Base-Backbone interact. energy: 3.192 local terms energy: -139.529447 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 21.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -470.607019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.607019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649128 (E_RNA) where: Base-Base interactions energy: -345.613 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.042 local terms energy: -143.994773 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 19.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -459.755400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.963019 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -142.849 Base-Backbone interact. energy: 0.838 local terms energy: -138.495553 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 17.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -454.757155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.757155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481542 (E_RNA) where: Base-Base interactions energy: -341.060 where: short stacking energy: -134.750 Base-Backbone interact. energy: -0.300 local terms energy: -133.121788 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 19.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -522.476714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529511 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.018 local terms energy: -158.919116 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 23.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -509.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512618 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -148.281 Base-Backbone interact. energy: -1.497 local terms energy: -155.575487 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 20.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -508.206565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083339 (E_RNA) where: Base-Base interactions energy: -378.915 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.008 local terms energy: -153.160225 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 23.877 (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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -510.452061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.452061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.253359 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.330 local terms energy: -159.598949 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 23.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -489.745212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.745212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919607 (E_RNA) where: Base-Base interactions energy: -355.381 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.099 local terms energy: -154.440147 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 20.174 (S_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: 399 Temperature: 1.150000 Total energy: -474.236790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.236790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.224270 (E_RNA) where: Base-Base interactions energy: -349.656 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.014 local terms energy: -144.553780 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 19.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -475.353703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.353703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599595 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.267 local terms energy: -141.553689 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 17.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -452.181472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.181472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.727819 (E_RNA) where: Base-Base interactions energy: -335.972 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.048 local terms energy: -140.707441 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 24.546 (S_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: 399 Temperature: 1.300000 Total energy: -468.597814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.597814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.088850 (E_RNA) where: Base-Base interactions energy: -349.627 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.013 local terms energy: -140.449486 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 21.491 (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: 399 Temperature: 1.350000 Total energy: -459.929054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.929054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.497811 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -127.383 Base-Backbone interact. energy: 1.644 local terms energy: -140.592151 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 21.569 (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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -517.819066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.628110 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -157.973 Base-Backbone interact. energy: 0.331 local terms energy: -148.287952 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 18.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -511.180549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.180549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.576575 (E_RNA) where: Base-Base interactions energy: -371.575 where: short stacking energy: -146.932 Base-Backbone interact. energy: -1.833 local terms energy: -158.169335 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 20.396 (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: 400 Temperature: 1.000000 Total energy: -507.834528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.834528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808278 (E_RNA) where: Base-Base interactions energy: -375.661 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.291 local terms energy: -149.856506 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 17.974 (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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -492.437276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730677 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.306 local terms energy: -145.995957 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 16.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -483.260738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.260738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252883 (E_RNA) where: Base-Base interactions energy: -366.285 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.066 local terms energy: -138.902497 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 21.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -468.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513163 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.111 local terms energy: -140.311347 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 18.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -485.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.086421 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.217 local terms energy: -147.382850 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 20.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -462.726552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.726552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300689 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.112 local terms energy: -131.753140 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 19.574 (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: 400 Temperature: 1.300000 Total energy: -456.499618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.521943 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.040 local terms energy: -125.449009 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 19.022 (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: 400 Temperature: 1.350000 Total energy: -456.926617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.926617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.659295 (E_RNA) where: Base-Base interactions energy: -346.801 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.211 local terms energy: -132.646857 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 22.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -529.891862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.891862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717299 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.223 local terms energy: -155.856390 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 20.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -522.992096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.992096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445797 (E_RNA) where: Base-Base interactions energy: -388.774 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -155.671543 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 21.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -516.255725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.255725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117828 (E_RNA) where: Base-Base interactions energy: -378.055 where: short stacking energy: -158.172 Base-Backbone interact. energy: -1.752 local terms energy: -159.310329 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 22.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -499.285757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.285757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678651 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.027 local terms energy: -141.094221 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 20.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -501.244017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.724334 (E_RNA) where: Base-Base interactions energy: -379.961 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.298 local terms energy: -141.465924 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 20.480 (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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -484.962802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.962802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.711930 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.042 local terms energy: -146.617988 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 23.749 (S_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: 401 Temperature: 1.200000 Total energy: -475.164053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.164053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.949915 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -137.877 Base-Backbone interact. energy: -1.178 local terms energy: -138.323302 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 22.786 (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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -462.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023232 (E_RNA) where: Base-Base interactions energy: -344.651 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.128 local terms energy: -141.243690 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 23.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -465.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.477002 (E_RNA) where: Base-Base interactions energy: -338.453 where: short stacking energy: -129.744 Base-Backbone interact. energy: -0.054 local terms energy: -146.969397 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 19.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -461.238635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.238635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.920890 (E_RNA) where: Base-Base interactions energy: -335.645 where: short stacking energy: -128.332 Base-Backbone interact. energy: -1.181 local terms energy: -144.094521 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 19.682 (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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -539.174863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226484 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.175 local terms energy: -160.989546 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 19.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -532.285526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.285526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541614 (E_RNA) where: Base-Base interactions energy: -392.579 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.308 local terms energy: -159.654160 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 20.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -517.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830574 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.595 local terms energy: -159.316276 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 21.039 (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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -501.765717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.765717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950755 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.007 local terms energy: -156.704978 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 23.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -494.910935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295659 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.493 local terms energy: -148.235362 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 20.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -486.167736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.167736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223263 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.010 local terms energy: -136.823417 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 24.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -469.824355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.824355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132950 (E_RNA) where: Base-Base interactions energy: -346.697 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.009 local terms energy: -145.427411 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 22.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -479.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742823 (E_RNA) where: Base-Base interactions energy: -354.987 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.045 local terms energy: -144.710286 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 20.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -448.441175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.441175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946874 (E_RNA) where: Base-Base interactions energy: -330.046 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.122 local terms energy: -138.778490 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 20.506 (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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -456.779610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.779610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.845536 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.771 local terms energy: -136.124252 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 22.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -531.726561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155177 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.292 local terms energy: -155.702830 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 19.429 (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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -518.647728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434372 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.298 local terms energy: -160.155885 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 19.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -518.490517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.490517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852603 (E_RNA) where: Base-Base interactions energy: -385.597 where: short stacking energy: -145.489 Base-Backbone interact. energy: 0.152 local terms energy: -156.407811 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 23.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -486.393209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.840114 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.006 local terms energy: -156.816623 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 23.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -491.798096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342982 (E_RNA) where: Base-Base interactions energy: -356.426 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.003 local terms energy: -153.914755 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 18.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -487.857766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.857766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065707 (E_RNA) where: Base-Base interactions energy: -368.256 where: short stacking energy: -143.690 Base-Backbone interact. energy: 1.011 local terms energy: -140.821081 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 20.208 (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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -476.712700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047424 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.011 local terms energy: -155.634857 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 19.335 (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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -463.019821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.019821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818331 (E_RNA) where: Base-Base interactions energy: -349.218 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.092 local terms energy: -131.508310 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 17.799 (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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -468.656640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.656640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.116776 (E_RNA) where: Base-Base interactions energy: -357.977 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.539 local terms energy: -132.600882 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 22.460 (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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -460.055325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.055325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.695910 (E_RNA) where: Base-Base interactions energy: -341.517 where: short stacking energy: -133.086 Base-Backbone interact. energy: 0.640 local terms energy: -138.818637 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 19.641 (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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -521.098848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.098848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733436 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.016 local terms energy: -157.176412 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 18.635 (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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -528.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.626562 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.174 local terms energy: -159.658236 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 18.864 (S_DIST_RNA) chem. 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: -501.327633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.327633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891188 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.002 local terms energy: -161.968651 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 22.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -495.485509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.485509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637657 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.120 local terms energy: -156.485327 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 23.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -502.109584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.109584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.268438 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -147.842 Base-Backbone interact. energy: -1.528 local terms energy: -148.919387 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 18.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -485.536581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.536581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.130164 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.134 local terms energy: -144.452564 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 18.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -481.865538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549050 (E_RNA) where: Base-Base interactions energy: -364.533 where: short stacking energy: -152.172 Base-Backbone interact. energy: 0.851 local terms energy: -142.867147 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 24.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -465.218584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101141 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -131.229 Base-Backbone interact. energy: -0.083 local terms energy: -137.066859 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 19.883 (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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -474.253246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.253246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620759 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.010 local terms energy: -146.422051 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 18.368 (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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -439.861334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.861334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.791490 (E_RNA) where: Base-Base interactions energy: -323.839 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.540 local terms energy: -135.412455 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 19.930 (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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -526.939515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230453 (E_RNA) where: Base-Base interactions energy: -386.370 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.053 local terms energy: -159.808037 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 19.291 (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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -511.494135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.494135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577448 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.323 local terms energy: -149.754420 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 21.083 (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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -521.632027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.632027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835601 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -147.302 Base-Backbone interact. energy: 0.478 local terms energy: -154.496258 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 19.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -519.850586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.722201 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.575 local terms energy: -160.444180 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 22.872 (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: 405 Temperature: 1.100000 Total energy: -490.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.569641 (E_RNA) where: Base-Base interactions energy: -353.810 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.168 local terms energy: -157.592181 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 21.378 (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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -494.135247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.949891 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -149.236 Base-Backbone interact. energy: -1.394 local terms energy: -136.439880 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 20.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -488.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860445 (E_RNA) where: Base-Base interactions energy: -363.677 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.137 local terms energy: -145.046456 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 19.890 (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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -463.913542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.913542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.147709 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.553 local terms energy: -131.194761 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 19.234 (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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -462.887948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.887948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034310 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.004 local terms energy: -149.350931 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 23.146 (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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -440.980779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.980779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496204 (E_RNA) where: Base-Base interactions energy: -338.107 where: short stacking energy: -127.051 Base-Backbone interact. energy: -0.592 local terms energy: -121.796764 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 19.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -537.223953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.223953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580578 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.018 local terms energy: -161.722977 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 19.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -515.224789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.224789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829389 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.042 local terms energy: -165.441914 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 20.605 (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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -509.014717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.014717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110035 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.004 local terms energy: -146.226963 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 21.095 (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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -508.258961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.723521 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.048 local terms energy: -150.185506 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 21.465 (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: 406 Temperature: 1.100000 Total energy: -493.392495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269038 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.361 local terms energy: -144.865689 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 22.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -479.075971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.075971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504835 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.223 local terms energy: -137.920533 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -476.344558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020888 (E_RNA) where: Base-Base interactions energy: -348.389 where: short stacking energy: -141.082 Base-Backbone interact. energy: -1.479 local terms energy: -150.152893 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 23.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -471.397215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.671699 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.173 local terms energy: -137.281784 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 21.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -477.784305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.986009 (E_RNA) where: Base-Base interactions energy: -353.185 where: short stacking energy: -131.499 Base-Backbone interact. energy: 2.237 local terms energy: -147.037804 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 20.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -446.148646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.148646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.499615 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.599 local terms energy: -143.410102 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 24.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -518.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.677863 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.005 local terms energy: -156.548806 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 20.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -508.007119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.850532 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.055 local terms energy: -161.752638 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 22.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -505.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.086408 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -152.586 Base-Backbone interact. energy: 0.292 local terms energy: -144.670173 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 20.082 (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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -499.545472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.545472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787050 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -149.359 Base-Backbone interact. energy: 0.518 local terms energy: -147.002375 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 23.242 (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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -490.621773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.621773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.523774 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.603 local terms energy: -138.031765 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 20.902 (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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -473.638437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.638437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850877 (E_RNA) where: Base-Base interactions energy: -357.557 where: short stacking energy: -142.986 Base-Backbone interact. energy: 0.094 local terms energy: -141.388246 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 25.212 (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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -478.724938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747513 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.255 local terms energy: -140.611610 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 25.023 (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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -482.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699774 (E_RNA) where: Base-Base interactions energy: -360.196 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.178 local terms energy: -143.326141 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 20.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -476.788203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.788203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.269179 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.193 local terms energy: -135.903652 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 19.481 (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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -445.158929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.034713 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.116 local terms energy: -134.456942 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 16.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -529.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527850 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.020 local terms energy: -160.148061 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 22.530 (S_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: 408 Temperature: 0.950000 Total energy: -504.493237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.493237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193378 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.530 local terms energy: -156.034294 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 20.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -510.978417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.978417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171700 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.102 local terms energy: -142.860589 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 19.193 (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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -508.839118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803847 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.002 local terms energy: -145.608747 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 19.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -486.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849481 (E_RNA) where: Base-Base interactions energy: -365.469 where: short stacking energy: -135.848 Base-Backbone interact. energy: 0.782 local terms energy: -141.162367 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -479.212992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.212992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933786 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -146.621 Base-Backbone interact. energy: 0.284 local terms energy: -132.302956 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 19.721 (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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -480.925121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.925121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053128 (E_RNA) where: Base-Base interactions energy: -362.325 where: short stacking energy: -133.045 Base-Backbone interact. energy: 0.107 local terms energy: -139.835583 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 21.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -462.641037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.641037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140465 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -132.829 Base-Backbone interact. energy: -0.584 local terms energy: -143.981368 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 22.499 (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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -458.411536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.411536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.508025 (E_RNA) where: Base-Base interactions energy: -359.859 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.087 local terms energy: -119.562395 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 21.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -462.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.015630 (E_RNA) where: Base-Base interactions energy: -355.172 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.119 local terms energy: -131.725330 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 24.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -528.867830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090129 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.024 local terms energy: -157.813299 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 18.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -514.226580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551867 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.137 local terms energy: -147.663955 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 21.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -511.774351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476490 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -154.402 Base-Backbone interact. energy: -2.071 local terms energy: -158.385913 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 20.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -500.715874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.715874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.195534 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.003 local terms energy: -142.895571 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 21.480 (S_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: 409 Temperature: 1.100000 Total energy: -493.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529783 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -136.775 Base-Backbone interact. energy: -0.898 local terms energy: -147.615490 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 20.353 (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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -502.396520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051185 (E_RNA) where: Base-Base interactions energy: -364.232 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.297 local terms energy: -156.522754 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 18.655 (S_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: -471.073175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.073175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.596685 (E_RNA) where: Base-Base interactions energy: -349.579 where: short stacking energy: -136.244 Base-Backbone interact. energy: -2.015 local terms energy: -139.002829 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 19.524 (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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -460.713023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.713023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.936207 (E_RNA) where: Base-Base interactions energy: -336.572 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.097 local terms energy: -142.267726 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 18.223 (S_DIST_RNA) chem. 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: -451.713722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.713722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026981 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.038 local terms energy: -135.189166 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 21.313 (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: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -447.954684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.954684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.595830 (E_RNA) where: Base-Base interactions energy: -356.336 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.366 local terms energy: -111.893899 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 20.641 (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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -529.379475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584240 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.075 local terms energy: -151.805286 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 20.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -518.814560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.814560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.565047 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.062 local terms energy: -151.728956 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 19.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -524.244272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974128 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.001 local terms energy: -157.059397 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 21.730 (S_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: 410 Temperature: 1.050000 Total energy: -498.952435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701603 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -146.491 Base-Backbone interact. energy: 1.227 local terms energy: -161.590265 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 18.749 (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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -496.679553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.679553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322201 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.004 local terms energy: -153.286723 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 20.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -484.394578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.394578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097619 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -133.379 Base-Backbone interact. energy: -0.152 local terms energy: -140.546005 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 19.703 (S_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: 410 Temperature: 1.200000 Total energy: -475.405481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.266691 (E_RNA) where: Base-Base interactions energy: -351.557 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.122 local terms energy: -144.587650 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 20.861 (S_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: 410 Temperature: 1.250000 Total energy: -464.692935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.659137 (E_RNA) where: Base-Base interactions energy: -349.809 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.959 local terms energy: -131.891390 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 17.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -452.413328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.413328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.174056 (E_RNA) where: Base-Base interactions energy: -341.844 where: short stacking energy: -140.448 Base-Backbone interact. energy: 1.331 local terms energy: -131.661174 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 19.761 (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: 410 Temperature: 1.350000 Total energy: -451.898083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.898083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.024383 (E_RNA) where: Base-Base interactions energy: -340.158 where: short stacking energy: -137.980 Base-Backbone interact. energy: 0.517 local terms energy: -131.383527 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 19.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -535.185369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.679505 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.165 local terms energy: -160.453363 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 19.494 (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: 411 Temperature: 0.950000 Total energy: -527.507108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020582 (E_RNA) where: Base-Base interactions energy: -390.511 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.580 local terms energy: -154.928743 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 18.513 (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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -525.555344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782504 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.005 local terms energy: -158.165908 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 20.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -502.250806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.250806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.642084 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.006 local terms energy: -150.297198 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 20.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -485.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.588268 (E_RNA) where: Base-Base interactions energy: -363.585 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.030 local terms energy: -144.973296 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 22.770 (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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -496.321693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.321693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819321 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.250 local terms energy: -149.554448 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 21.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -472.941079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.009445 (E_RNA) where: Base-Base interactions energy: -352.767 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.272 local terms energy: -140.970100 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 21.068 (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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -471.596211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.543837 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -143.114 Base-Backbone interact. energy: 0.244 local terms energy: -134.168553 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 18.948 (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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -461.290789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.290789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.980093 (E_RNA) where: Base-Base interactions energy: -339.948 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.040 local terms energy: -139.992763 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 18.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -450.235126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.558297 (E_RNA) where: Base-Base interactions energy: -333.291 where: short stacking energy: -139.014 Base-Backbone interact. energy: 0.323 local terms energy: -137.590138 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 20.323 (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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -517.793197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230880 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.633 local terms energy: -152.366465 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 21.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -519.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910382 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -150.665 Base-Backbone interact. energy: -2.073 local terms energy: -157.388097 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 22.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -501.631709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.631709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095322 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.675 local terms energy: -147.310085 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 23.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -519.391201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.391201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321162 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.068 local terms energy: -151.277119 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 24.930 (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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -496.907945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.073677 (E_RNA) where: Base-Base interactions energy: -363.132 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.034 local terms energy: -156.907253 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 23.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -469.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382077 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.004 local terms energy: -130.603047 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 23.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -468.062106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.062106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205864 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.158 local terms energy: -138.010549 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 23.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -468.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.215538 (E_RNA) where: Base-Base interactions energy: -348.921 where: short stacking energy: -142.657 Base-Backbone interact. energy: 0.048 local terms energy: -144.342240 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 24.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -462.115379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.115379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.352521 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.437 local terms energy: -114.777597 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 20.237 (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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -456.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.100172 (E_RNA) where: Base-Base interactions energy: -344.164 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.499 local terms energy: -135.436853 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 23.713 (S_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: 413 Temperature: 0.900000 Total energy: -527.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.364520 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.010 local terms energy: -156.711162 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 20.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -517.524498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843016 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.344 local terms energy: -161.347322 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 19.319 (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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -514.356281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.356281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310388 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -150.556 Base-Backbone interact. energy: 0.335 local terms energy: -160.876327 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 18.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -516.933312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.933312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638625 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.031 local terms energy: -152.726287 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 22.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -499.998064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360761 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -154.986 Base-Backbone interact. energy: -1.952 local terms energy: -145.758056 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 21.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -484.942020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.942020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732656 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.005 local terms energy: -156.514813 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 20.791 (S_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: 413 Temperature: 1.200000 Total energy: -469.092762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.170961 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.024 local terms energy: -135.189880 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 19.078 (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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -467.937283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.156114 (E_RNA) where: Base-Base interactions energy: -351.294 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.026 local terms energy: -137.836232 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 21.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -450.909557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.909557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095500 (E_RNA) where: Base-Base interactions energy: -344.644 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.014 local terms energy: -128.437840 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 22.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -458.608609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617627 (E_RNA) where: Base-Base interactions energy: -353.999 where: short stacking energy: -137.282 Base-Backbone interact. energy: 0.590 local terms energy: -131.208555 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 26.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -530.293973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180317 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.012 local terms energy: -162.466257 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 20.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -506.721327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.721327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.219600 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.025 local terms energy: -150.483852 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 18.498 (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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -519.087888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.087888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.577806 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.017 local terms energy: -153.768313 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 19.490 (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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -504.053616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323321 (E_RNA) where: Base-Base interactions energy: -366.140 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.098 local terms energy: -158.085635 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 20.270 (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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -490.092186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.092186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.114451 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.206 local terms energy: -148.743626 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 24.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -491.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844565 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.174 local terms energy: -140.254315 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 20.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -482.606763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.606763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769746 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.304 local terms energy: -140.167812 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 22.163 (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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -455.352466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.352466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582623 (E_RNA) where: Base-Base interactions energy: -344.801 where: short stacking energy: -130.865 Base-Backbone interact. energy: 2.792 local terms energy: -133.573262 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 20.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -466.913372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.913372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.027268 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.005 local terms energy: -140.284088 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 20.114 (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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -466.722165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072625 (E_RNA) where: Base-Base interactions energy: -347.399 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.592 local terms energy: -138.081025 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 19.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -534.647704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457471 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.397 local terms energy: -160.978121 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 18.810 (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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -508.815928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.815928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.292728 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.031 local terms energy: -157.031202 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 22.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -502.790057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.306718 (E_RNA) where: Base-Base interactions energy: -365.759 where: short stacking energy: -144.002 Base-Backbone interact. energy: -1.239 local terms energy: -153.308147 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -504.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.575704 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.012 local terms energy: -142.125070 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 17.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -498.458504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.063643 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.040 local terms energy: -136.717042 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 19.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -495.366359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.366359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165111 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -144.122 Base-Backbone interact. energy: -1.035 local terms energy: -155.031773 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 21.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -491.194931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.194931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.268611 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.111 local terms energy: -151.118991 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 21.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -486.585964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.414597 (E_RNA) where: Base-Base interactions energy: -359.907 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.663 local terms energy: -145.844967 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 19.829 (S_DIST_RNA) chem. 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: -471.279117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390093 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -138.797 Base-Backbone interact. energy: 0.550 local terms energy: -155.044842 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 19.111 (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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -459.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.454712 (E_RNA) where: Base-Base interactions energy: -341.980 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.023 local terms energy: -141.451940 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 23.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -521.199513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.199513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402270 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.013 local terms energy: -158.561820 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 21.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -527.680271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259239 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.233 local terms energy: -158.798485 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 19.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -501.511755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.511755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109449 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -150.037 Base-Backbone interact. energy: 0.435 local terms energy: -156.061653 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 20.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -500.479804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.743061 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.958 local terms energy: -151.714377 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 22.263 (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: 416 Temperature: 1.100000 Total energy: -494.629327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.054939 (E_RNA) where: Base-Base interactions energy: -370.860 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.032 local terms energy: -141.163717 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -492.779318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983781 (E_RNA) where: Base-Base interactions energy: -373.664 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.036 local terms energy: -142.283799 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 23.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -480.599019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.599019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.926241 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.080 local terms energy: -141.279505 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 17.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -470.857817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.857817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307323 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.317 local terms energy: -145.707695 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 21.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -459.133522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.133522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.180269 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.888 local terms energy: -132.925860 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 20.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -465.829875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.829875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608636 (E_RNA) where: Base-Base interactions energy: -337.646 where: short stacking energy: -141.279 Base-Backbone interact. energy: 0.573 local terms energy: -146.535659 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -528.306202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588391 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.024 local terms energy: -155.533734 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 21.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -525.441587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202088 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.012 local terms energy: -150.147477 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 19.761 (S_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: 417 Temperature: 1.000000 Total energy: -499.537640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.537640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405014 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.518 local terms energy: -154.567830 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 22.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -500.641515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.641515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.407297 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.225 local terms energy: -143.558998 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -497.464713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.464713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.901351 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -152.139 Base-Backbone interact. energy: -1.280 local terms energy: -150.602504 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 22.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -486.383049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.383049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192042 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.007 local terms energy: -149.151629 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 18.809 (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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -487.739824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.739824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.742773 (E_RNA) where: Base-Base interactions energy: -352.673 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.042 local terms energy: -156.028116 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 21.003 (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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -478.093525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.231856 (E_RNA) where: Base-Base interactions energy: -349.994 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.808 local terms energy: -147.429826 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 20.138 (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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -452.203556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.203556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.409173 (E_RNA) where: Base-Base interactions energy: -338.612 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.020 local terms energy: -132.776642 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 19.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -461.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.323000 (E_RNA) where: Base-Base interactions energy: -346.967 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.432 local terms energy: -135.923872 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. 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: -542.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804824 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.802388 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 21.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -510.669900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.669900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019385 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.011 local terms energy: -159.805679 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 22.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -520.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.339093 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.062 local terms energy: -159.488520 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 22.864 (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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -489.312885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869583 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.002 local terms energy: -139.721680 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 20.557 (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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -495.201902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.327515 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.600 local terms energy: -145.883727 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 23.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -484.998021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091462 (E_RNA) where: Base-Base interactions energy: -359.577 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.576 local terms energy: -146.938654 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 22.093 (S_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: -494.086595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.086595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953998 (E_RNA) where: Base-Base interactions energy: -364.870 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.605 local terms energy: -149.479272 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 20.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -453.027130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.027130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.347591 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.031 local terms energy: -135.051467 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 18.320 (S_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: 418 Temperature: 1.300000 Total energy: -471.204797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.204797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070166 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.032 local terms energy: -137.032393 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 22.865 (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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -452.190740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.190740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.356994 (E_RNA) where: Base-Base interactions energy: -345.649 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.018 local terms energy: -125.690694 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 19.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -533.099595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478284 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.409 local terms energy: -155.076503 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 19.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -528.571173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.400409 (E_RNA) where: Base-Base interactions energy: -390.865 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.775 local terms energy: -155.760356 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 18.829 (S_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: 419 Temperature: 1.000000 Total energy: -526.396725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.396725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625342 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.159 local terms energy: -157.850920 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 20.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -495.989744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.989744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692890 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.754 local terms energy: -153.731844 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 20.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -479.762241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.799675 (E_RNA) where: Base-Base interactions energy: -359.349 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.606 local terms energy: -138.845113 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 19.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -493.928525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121111 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.062 local terms energy: -149.737685 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 19.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -473.728887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.780046 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.245 local terms energy: -136.367162 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 21.051 (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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -481.437935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.437935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.479756 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.403 local terms energy: -142.955572 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 22.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -462.891848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.891848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964527 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.831 local terms energy: -134.538679 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 17.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -434.239408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.793844 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.115 local terms energy: -124.563194 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 19.554 (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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -519.219341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.853850 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -153.104 Base-Backbone interact. energy: -1.358 local terms energy: -163.693125 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 22.635 (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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -521.444017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.286123 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.009 local terms energy: -165.209462 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 21.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -510.437818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.437818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.702994 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.223 local terms energy: -141.726706 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 21.265 (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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -501.457158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234616 (E_RNA) where: Base-Base interactions energy: -373.231 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.455 local terms energy: -149.548563 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 21.777 (S_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: 420 Temperature: 1.100000 Total energy: -481.881951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222699 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.032 local terms energy: -149.476788 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 20.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -491.126529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.704241 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.026 local terms energy: -142.899346 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 20.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -476.091914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871940 (E_RNA) where: Base-Base interactions energy: -359.815 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.390 local terms energy: -137.666080 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 21.780 (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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -471.453818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.453818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.218585 (E_RNA) where: Base-Base interactions energy: -341.288 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.016 local terms energy: -153.914066 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 23.765 (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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -462.650961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.650961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.368135 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.070 local terms energy: -136.970732 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 22.717 (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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -457.686029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.686029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.208803 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.181 local terms energy: -136.765424 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 23.523 (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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -523.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398538 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.127 local terms energy: -160.791411 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 18.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -526.304906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536878 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.103 local terms energy: -156.011250 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 20.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -509.705337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.705337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113426 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.449 local terms energy: -145.906271 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 19.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -496.823593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833955 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.124 local terms energy: -143.978705 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -506.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.148749 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.072 local terms energy: -145.408573 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 20.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -482.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364175 (E_RNA) where: Base-Base interactions energy: -359.960 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.146 local terms energy: -144.258875 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 21.874 (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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -483.504208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972689 (E_RNA) where: Base-Base interactions energy: -343.732 where: short stacking energy: -137.684 Base-Backbone interact. energy: 2.756 local terms energy: -158.996217 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 16.468 (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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -471.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.936598 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.045 local terms energy: -135.558349 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 25.571 (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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -466.328586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.328586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988152 (E_RNA) where: Base-Base interactions energy: -357.000 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.112 local terms energy: -130.876112 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 21.660 (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: 421 Temperature: 1.350000 Total energy: -457.306000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.306000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166514 (E_RNA) where: Base-Base interactions energy: -337.639 where: short stacking energy: -130.394 Base-Backbone interact. energy: 0.807 local terms energy: -140.334885 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 19.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -530.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161471 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.031 local terms energy: -146.239657 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 17.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -520.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.248690 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.298 local terms energy: -145.016636 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 20.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -519.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520394 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -159.278 Base-Backbone interact. energy: 0.064 local terms energy: -161.535338 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 20.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -518.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112722 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.059 local terms energy: -149.395510 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 21.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -498.316807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.316807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580041 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.418 local terms energy: -143.322885 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 22.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -478.916511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.916511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056463 (E_RNA) where: Base-Base interactions energy: -358.344 where: short stacking energy: -138.777 Base-Backbone interact. energy: -1.186 local terms energy: -143.526237 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 24.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -474.153808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060257 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.040 local terms energy: -138.881195 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 19.906 (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: 422 Temperature: 1.250000 Total energy: -469.160009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.099889 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.150 local terms energy: -136.003804 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 22.940 (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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -472.287582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.287582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.176352 (E_RNA) where: Base-Base interactions energy: -356.334 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.833 local terms energy: -137.009146 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 21.889 (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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -454.313716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.313716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.968270 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.055 local terms energy: -129.197529 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 24.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -527.107247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.249968 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.517 local terms energy: -149.746404 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 20.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -517.995716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.995716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267862 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.782 local terms energy: -156.457394 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 21.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -507.143756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.143756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.409216 (E_RNA) where: Base-Base interactions energy: -372.007 where: short stacking energy: -147.271 Base-Backbone interact. energy: 0.092 local terms energy: -156.494577 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 21.265 (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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -512.188230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529891 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.028 local terms energy: -140.413767 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 20.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -488.641469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689347 (E_RNA) where: Base-Base interactions energy: -367.312 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.019 local terms energy: -146.357501 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 25.048 (S_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: 423 Temperature: 1.150000 Total energy: -484.972657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.375342 (E_RNA) where: Base-Base interactions energy: -354.749 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.018 local terms energy: -148.608182 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 18.403 (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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -469.980279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.980279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716284 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.003 local terms energy: -137.395695 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 23.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -474.796691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.796691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.737056 (E_RNA) where: Base-Base interactions energy: -360.156 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.056 local terms energy: -135.525257 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 20.940 (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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -469.066245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.066245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975312 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -128.950 Base-Backbone interact. energy: 3.383 local terms energy: -127.662992 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 17.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -441.376534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.376534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.440147 (E_RNA) where: Base-Base interactions energy: -322.305 where: short stacking energy: -134.146 Base-Backbone interact. energy: -0.048 local terms energy: -136.087178 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 17.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -525.888481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.888481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499115 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.222 local terms energy: -151.884542 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 19.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -520.945749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.945749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453473 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -156.165 Base-Backbone interact. energy: 0.478 local terms energy: -148.830862 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 19.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -522.447699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.447699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186083 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.064 local terms energy: -155.349461 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 20.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -492.683174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.778862 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.012 local terms energy: -140.184738 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 23.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -509.676792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.676792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.043904 (E_RNA) where: Base-Base interactions energy: -385.382 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.198 local terms energy: -147.463620 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 23.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -490.841942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946075 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.005 local terms energy: -140.182603 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 20.104 (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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -487.424679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.374263 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.282 local terms energy: -142.385246 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 20.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -481.292563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.292563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364627 (E_RNA) where: Base-Base interactions energy: -352.851 where: short stacking energy: -140.570 Base-Backbone interact. energy: -0.261 local terms energy: -146.253311 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 18.072 (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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -466.947046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272579 (E_RNA) where: Base-Base interactions energy: -333.059 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.007 local terms energy: -151.206402 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 17.326 (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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -464.170897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.183833 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.428 local terms energy: -130.371076 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 24.013 (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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -532.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683310 (E_RNA) where: Base-Base interactions energy: -394.540 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.561 local terms energy: -156.582196 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 19.135 (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: 425 Temperature: 0.950000 Total energy: -529.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847846 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.545 local terms energy: -159.723780 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 19.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -522.425347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430516 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.006 local terms energy: -147.785428 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 21.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -515.082870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907917 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.020 local terms energy: -156.507543 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 21.825 (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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -494.935544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.068496 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.001 local terms energy: -152.125580 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 23.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -489.173279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.173279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.235310 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -152.691 Base-Backbone interact. energy: -1.440 local terms energy: -134.461514 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 22.062 (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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -483.187713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.410036 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.139 local terms energy: -133.180765 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 21.222 (S_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: 425 Temperature: 1.250000 Total energy: -464.657324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.657324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313857 (E_RNA) where: Base-Base interactions energy: -345.016 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.536 local terms energy: -138.761225 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 19.657 (S_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: 425 Temperature: 1.300000 Total energy: -472.193773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.193773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908446 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.820 local terms energy: -136.521285 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 22.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -448.064019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.064019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.169323 (E_RNA) where: Base-Base interactions energy: -345.277 where: short stacking energy: -128.012 Base-Backbone interact. energy: -0.026 local terms energy: -119.866210 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 17.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -531.518008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.518008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205256 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.016 local terms energy: -166.221895 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -535.577613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.577613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738828 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.018 local terms energy: -155.158943 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 19.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -531.364716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.849832 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.072 local terms energy: -161.364491 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 22.485 (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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -505.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174533 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.004 local terms energy: -160.192175 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 22.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -489.362419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.362419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.229608 (E_RNA) where: Base-Base interactions energy: -359.655 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.519 local terms energy: -149.055789 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 19.867 (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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -487.760384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.760384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.740695 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.869 local terms energy: -150.701965 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 21.980 (S_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: 426 Temperature: 1.200000 Total energy: -470.612809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.612809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795074 (E_RNA) where: Base-Base interactions energy: -356.673 where: short stacking energy: -144.910 Base-Backbone interact. energy: -1.442 local terms energy: -137.679745 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 25.182 (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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -477.186207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.023619 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.466 local terms energy: -128.130920 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -459.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.712293 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.015 local terms energy: -120.457849 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 22.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -465.832898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.832898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.985599 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.005 local terms energy: -132.922049 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 18.153 (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: 427 Temperature: 0.900000 Total energy: -537.358098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860914 (E_RNA) where: Base-Base interactions energy: -404.701 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.382 local terms energy: -154.777477 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 22.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -522.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239700 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.008 local terms energy: -153.759620 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 22.382 (S_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: 427 Temperature: 1.000000 Total energy: -502.106140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.714169 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.001 local terms energy: -163.003592 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 22.608 (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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -514.378172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182356 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.024 local terms energy: -154.047779 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 19.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -493.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885019 (E_RNA) where: Base-Base interactions energy: -361.659 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.019 local terms energy: -149.207727 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -483.802077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.802077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.948334 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.183 local terms energy: -144.698618 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 17.146 (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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -466.139072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.139072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925513 (E_RNA) where: Base-Base interactions energy: -348.975 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.006 local terms energy: -139.945075 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 22.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -473.275077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.275077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077513 (E_RNA) where: Base-Base interactions energy: -357.104 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.103 local terms energy: -138.870048 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 22.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -454.776970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.796393 (E_RNA) where: Base-Base interactions energy: -343.757 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.018 local terms energy: -135.021869 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 24.019 (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: 427 Temperature: 1.350000 Total energy: -455.622440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.622440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.012507 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.110 local terms energy: -126.084513 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 28.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -534.130209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941477 (E_RNA) where: Base-Base interactions energy: -405.487 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.004 local terms energy: -153.450577 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 24.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -532.387695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304677 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -162.666 Base-Backbone interact. energy: 0.038 local terms energy: -140.899012 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 18.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -519.824626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.375556 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -147.171 Base-Backbone interact. energy: 0.743 local terms energy: -160.660858 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 20.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -498.313342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.313342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637547 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.075 local terms energy: -142.278781 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 20.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -490.048056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.048056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150262 (E_RNA) where: Base-Base interactions energy: -363.211 where: short stacking energy: -143.720 Base-Backbone interact. energy: -1.142 local terms energy: -148.797197 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 23.102 (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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -499.062331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.062331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925190 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.632 local terms energy: -142.802190 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 21.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -467.292370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.292370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928952 (E_RNA) where: Base-Base interactions energy: -354.512 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.832 local terms energy: -132.585012 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 20.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -468.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.473430 (E_RNA) where: Base-Base interactions energy: -358.968 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.067 local terms energy: -133.438937 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 24.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -447.529658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.800278 (E_RNA) where: Base-Base interactions energy: -332.665 where: short stacking energy: -132.663 Base-Backbone interact. energy: -0.114 local terms energy: -137.021552 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 22.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -450.265073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.331145 (E_RNA) where: Base-Base interactions energy: -324.386 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.360 local terms energy: -144.585220 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 19.066 (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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -524.225581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.225581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651783 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.062 local terms energy: -151.775397 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 19.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -531.502123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.350061 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.013 local terms energy: -150.877104 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 21.848 (S_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: 429 Temperature: 1.000000 Total energy: -502.699317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741700 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.202 local terms energy: -154.214895 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 22.042 (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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -502.393481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.744228 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.665 local terms energy: -144.884165 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 22.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -494.399480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.399480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371259 (E_RNA) where: Base-Base interactions energy: -373.025 where: short stacking energy: -151.347 Base-Backbone interact. energy: -1.404 local terms energy: -145.942447 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 25.972 (S_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: 429 Temperature: 1.150000 Total energy: -478.964468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156045 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -139.574 Base-Backbone interact. energy: 0.110 local terms energy: -153.080444 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 19.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -480.001313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257270 (E_RNA) where: Base-Base interactions energy: -355.629 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.087 local terms energy: -141.541753 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 17.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -486.490114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.490114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.034590 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -152.138 Base-Backbone interact. energy: -1.262 local terms energy: -142.811211 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 21.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -464.922769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.922769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106700 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -137.597 Base-Backbone interact. energy: -1.643 local terms energy: -134.477343 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -450.959823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.959823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.186919 (E_RNA) where: Base-Base interactions energy: -343.503 where: short stacking energy: -132.799 Base-Backbone interact. energy: -1.283 local terms energy: -130.400426 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 24.227 (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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -529.513277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.513277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110724 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.588 local terms energy: -151.927877 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 21.597 (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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -531.834287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.834287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317313 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.800 local terms energy: -154.997612 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 23.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -515.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347372 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.022 local terms energy: -151.127269 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 22.256 (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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -497.419949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.419949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.219569 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.006 local terms energy: -151.672915 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 17.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -496.780147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.780147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.228582 (E_RNA) where: Base-Base interactions energy: -373.111 where: short stacking energy: -151.118 Base-Backbone interact. energy: -1.337 local terms energy: -142.780418 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 20.448 (S_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: 430 Temperature: 1.150000 Total energy: -485.541139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.541139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.405472 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -136.388 Base-Backbone interact. energy: -0.022 local terms energy: -147.128148 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 19.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -472.542766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.542766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.113888 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.038 local terms energy: -129.302599 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 17.571 (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: 430 Temperature: 1.250000 Total energy: -480.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435819 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.138 local terms energy: -137.577544 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 23.255 (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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -468.618505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.618505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220669 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.117 local terms energy: -131.412620 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 18.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -444.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.456324 (E_RNA) where: Base-Base interactions energy: -321.790 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.189 local terms energy: -142.477029 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 20.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -529.377602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.377602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440927 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.039 local terms energy: -148.366106 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 18.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -517.660507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195406 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.028 local terms energy: -148.340688 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 18.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -513.570717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.343963 (E_RNA) where: Base-Base interactions energy: -384.170 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.076 local terms energy: -150.097371 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 20.773 (S_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: 431 Temperature: 1.050000 Total energy: -499.147552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.147552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.942601 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.698 local terms energy: -155.552895 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 20.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -492.492165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.492165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.652361 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.632 local terms energy: -151.991815 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 21.160 (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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -470.978153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.978153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058608 (E_RNA) where: Base-Base interactions energy: -348.398 where: short stacking energy: -128.275 Base-Backbone interact. energy: -1.173 local terms energy: -141.487563 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 20.080 (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: 431 Temperature: 1.200000 Total energy: -491.508494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475572 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.002 local terms energy: -149.957371 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 21.967 (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: 431 Temperature: 1.250000 Total energy: -464.495114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.495114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576659 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.006 local terms energy: -123.163192 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 20.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -477.314951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.314951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693928 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.719 local terms energy: -138.494337 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 21.379 (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: 431 Temperature: 1.350000 Total energy: -452.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.645095 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.046 local terms energy: -133.994820 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 22.691 (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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -526.855225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220198 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.073 local terms energy: -155.438262 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 21.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -536.839605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940529 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.015 local terms energy: -154.499972 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 20.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -527.341785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.341785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804945 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.203 local terms energy: -157.946406 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -505.838427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.838427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.938126 (E_RNA) where: Base-Base interactions energy: -375.546 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.018 local terms energy: -149.373992 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 19.100 (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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -489.758806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.758806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942874 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.355 local terms energy: -139.464990 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 23.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -488.557756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.557756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.480849 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.601 local terms energy: -149.943313 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 17.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -479.754736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.083445 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.095 local terms energy: -127.971814 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 20.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -465.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406567 (E_RNA) where: Base-Base interactions energy: -345.556 where: short stacking energy: -126.033 Base-Backbone interact. energy: 0.360 local terms energy: -146.211003 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 25.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -473.412019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980377 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.100 local terms energy: -133.717526 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 19.568 (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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -468.242042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.242042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.725551 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -143.989 Base-Backbone interact. energy: 0.320 local terms energy: -134.268899 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 20.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -520.460883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661225 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.044 local terms energy: -149.798689 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 18.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -512.405191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.405191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503911 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.279 local terms energy: -148.957052 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 22.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -531.660229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265211 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.031 local terms energy: -159.468844 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 20.605 (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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -502.417500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.417500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.982770 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.299 local terms energy: -145.171505 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 19.565 (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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -489.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.700360 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -147.448 Base-Backbone interact. energy: -1.210 local terms energy: -147.129458 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 22.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -488.402522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.857788 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.024 local terms energy: -148.090855 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 17.455 (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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -470.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663698 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.095 local terms energy: -136.957221 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 23.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -465.988803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.988803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.818510 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.010 local terms energy: -136.570012 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 19.830 (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: 433 Temperature: 1.300000 Total energy: -458.064034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.064034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572734 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.215 local terms energy: -124.484404 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 21.509 (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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -466.263955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.263955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019707 (E_RNA) where: Base-Base interactions energy: -345.434 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.788 local terms energy: -138.797874 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 18.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -533.888789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034239 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.069 local terms energy: -152.679024 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 19.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -507.610666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.610666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.846994 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -152.327 Base-Backbone interact. energy: -1.000 local terms energy: -161.945627 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 21.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -509.390314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.390314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759661 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -148.652 Base-Backbone interact. energy: -1.114 local terms energy: -155.219952 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 22.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -516.611748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.751249 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.003 local terms energy: -152.395599 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 21.140 (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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -501.351229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640956 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.089 local terms energy: -145.543811 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 21.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -479.872415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.872415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.527459 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -138.451 Base-Backbone interact. energy: -1.421 local terms energy: -146.383881 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 22.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -482.585281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.585281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009258 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.011 local terms energy: -143.461199 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 22.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -471.854367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554868 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.019 local terms energy: -151.984490 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 19.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -458.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599527 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.268 local terms energy: -142.065078 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 18.549 (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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -460.456713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.456713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.804444 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -141.457 Base-Backbone interact. energy: 0.888 local terms energy: -128.059209 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 21.348 (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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -534.338452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.338452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334455 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.026 local terms energy: -162.880560 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 24.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -511.319149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.319149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153565 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.159 local terms energy: -152.730904 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 17.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -511.649857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.077095 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -152.848 Base-Backbone interact. energy: 1.782 local terms energy: -151.953881 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 19.427 (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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -514.410710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.410710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495294 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.261 local terms energy: -145.298188 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 17.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -501.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433165 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.013 local terms energy: -146.639697 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 21.044 (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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -495.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.859630 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.026 local terms energy: -150.155028 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 21.904 (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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -474.298920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.298920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.801938 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -140.744 Base-Backbone interact. energy: -1.015 local terms energy: -146.117006 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 19.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -459.164736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073652 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.015 local terms energy: -118.146319 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -444.045407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.045407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192688 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.388 local terms energy: -131.608126 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 21.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -451.977112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.977112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013899 (E_RNA) where: Base-Base interactions energy: -335.885 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.515 local terms energy: -138.614265 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 23.037 (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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -523.392313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588067 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.580 local terms energy: -164.654965 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 20.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -521.761974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444946 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.056 local terms energy: -147.673386 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 20.683 (S_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: 436 Temperature: 1.000000 Total energy: -526.979384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.979384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075705 (E_RNA) where: Base-Base interactions energy: -398.364 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.010 local terms energy: -148.701232 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 20.096 (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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -508.965390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709753 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -152.385 Base-Backbone interact. energy: 1.377 local terms energy: -163.414076 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 21.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -499.482343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.689402 (E_RNA) where: Base-Base interactions energy: -370.173 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.010 local terms energy: -151.506142 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 22.207 (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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -478.195092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.195092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868170 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.030 local terms energy: -135.253535 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 22.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -477.367019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.367019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.856214 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -135.273 Base-Backbone interact. energy: 1.524 local terms energy: -153.563022 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 25.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -459.773097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.773097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442089 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -138.918 Base-Backbone interact. energy: -1.237 local terms energy: -133.224511 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 21.669 (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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -467.754257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.754257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.010259 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.394 local terms energy: -135.546398 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 22.256 (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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -448.824346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428951 (E_RNA) where: Base-Base interactions energy: -341.772 where: short stacking energy: -136.265 Base-Backbone interact. energy: -1.876 local terms energy: -130.781929 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 25.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -532.712676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.712676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885467 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -157.094 Base-Backbone interact. energy: -1.481 local terms energy: -163.401599 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -535.115270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370187 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.480 local terms energy: -155.085819 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 20.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -519.987042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.195179 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.096 local terms energy: -155.752878 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 20.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -505.667722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.667722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.588264 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.669 local terms energy: -144.221447 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 16.921 (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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -488.243019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452436 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.232 local terms energy: -134.287758 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 20.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -481.057611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222551 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -139.381 Base-Backbone interact. energy: 0.355 local terms energy: -139.579783 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 19.165 (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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -494.215685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.215685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.261897 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.293 local terms energy: -145.777029 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 18.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -457.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.281800 (E_RNA) where: Base-Base interactions energy: -330.901 where: short stacking energy: -128.244 Base-Backbone interact. energy: -0.099 local terms energy: -144.281917 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 17.744 (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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -470.214290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.624330 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.011 local terms energy: -140.468471 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 21.410 (S_DIST_RNA) chem. 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: -440.192089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.192089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.465132 (E_RNA) where: Base-Base interactions energy: -339.363 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.529 local terms energy: -120.573567 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 20.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -529.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343686 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.007 local terms energy: -160.128516 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 19.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -514.403622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.403622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526583 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.019 local terms energy: -148.719566 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 20.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -517.602409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698841 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.011 local terms energy: -153.977643 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 20.096 (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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -520.394836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.250995 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.056 local terms energy: -150.866980 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 21.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -481.801060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.970400 (E_RNA) where: Base-Base interactions energy: -363.338 where: short stacking energy: -144.649 Base-Backbone interact. energy: 1.670 local terms energy: -142.302912 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 22.169 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -488.648785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.648785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996070 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.027 local terms energy: -137.645845 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 18.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -471.053940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.053940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513374 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.006 local terms energy: -144.249979 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 22.459 (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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -463.248621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.248621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.334097 (E_RNA) where: Base-Base interactions energy: -347.408 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.278 local terms energy: -135.648003 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 20.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -463.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434845 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.080 local terms energy: -135.175287 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 19.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -457.855074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.855074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.390990 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.035 local terms energy: -127.893964 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -531.568426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.873185 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.258 local terms energy: -145.973001 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 20.305 (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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -521.541632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.541632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219355 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.144 local terms energy: -154.978419 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 21.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -516.889486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501146 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.373 local terms energy: -151.094079 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 18.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -505.441304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252741 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.015 local terms energy: -150.333023 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 19.811 (S_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: 439 Temperature: 1.100000 Total energy: -503.186887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.186887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481222 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.126 local terms energy: -146.647655 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 20.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -482.768444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484442 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.167 local terms energy: -153.478762 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 19.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -473.964137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.964137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748944 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.008 local terms energy: -142.005166 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 19.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -481.203911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.203911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723472 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.190 local terms energy: -135.264262 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 19.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -443.234380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.234380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210600 (E_RNA) where: Base-Base interactions energy: -338.887 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.073 local terms energy: -129.250687 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 24.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -459.980549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.980549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232617 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.587 local terms energy: -134.350390 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 20.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -532.618608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.618608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.717591 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.965 local terms energy: -145.256190 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 20.099 (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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -518.183231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.183231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930932 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.012 local terms energy: -154.490345 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 22.748 (S_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: 440 Temperature: 1.000000 Total energy: -524.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308124 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.232 local terms energy: -157.369801 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 20.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -492.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.943959 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.009 local terms energy: -139.392542 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 19.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -504.068492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.068492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448386 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.076 local terms energy: -143.017866 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 20.380 (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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -481.159202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.159202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143210 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.082 local terms energy: -139.174833 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 21.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -487.159062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.159062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.846880 (E_RNA) where: Base-Base interactions energy: -365.749 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.019 local terms energy: -142.079149 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 20.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -461.063686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.063686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.178516 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.043 local terms energy: -136.560911 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -465.626067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.626067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264880 (E_RNA) where: Base-Base interactions energy: -345.990 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.850 local terms energy: -140.425098 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 21.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -454.391010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.391010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582642 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.569 local terms energy: -124.119535 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 21.192 (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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -528.965369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.965369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427784 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.010 local terms energy: -148.912059 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 21.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -517.190089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.190089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427682 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.666 local terms energy: -157.829451 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 24.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -516.677331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.677331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628084 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.195 local terms energy: -155.295641 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 22.951 (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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -506.242838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.242838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955370 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.002 local terms energy: -147.809326 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 21.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -496.101230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113222 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -146.729 Base-Backbone interact. energy: -1.328 local terms energy: -146.082389 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 23.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -498.311645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.311645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372468 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.407 local terms energy: -147.191995 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 23.061 (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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -472.915538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.915538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.361258 (E_RNA) where: Base-Base interactions energy: -363.602 where: short stacking energy: -136.384 Base-Backbone interact. energy: 0.425 local terms energy: -130.184144 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 20.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -470.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530165 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.016 local terms energy: -135.038903 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 20.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -465.148244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.148244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437049 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -146.160 Base-Backbone interact. energy: -1.316 local terms energy: -132.585480 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 23.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -450.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.080856 (E_RNA) where: Base-Base interactions energy: -348.790 where: short stacking energy: -126.296 Base-Backbone interact. energy: -0.342 local terms energy: -124.948500 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 23.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -537.692091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350690 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.093 local terms energy: -150.696150 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 20.659 (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: 442 Temperature: 0.950000 Total energy: -516.814086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834979 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.589 local terms energy: -153.020334 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 22.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -516.360658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.360658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.118184 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.075 local terms energy: -146.322796 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 19.758 (S_DIST_RNA) chem. 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: -504.741531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.079412 (E_RNA) where: Base-Base interactions energy: -376.951 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.228 local terms energy: -146.900616 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 19.338 (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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -507.474257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.474257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.885846 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -150.328 Base-Backbone interact. energy: 1.559 local terms energy: -153.845285 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 21.412 (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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -487.376838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.376838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.367209 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.271 local terms energy: -141.200265 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 15.990 (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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -472.565879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980222 (E_RNA) where: Base-Base interactions energy: -350.513 where: short stacking energy: -145.408 Base-Backbone interact. energy: 0.222 local terms energy: -140.689238 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -471.727222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.295537 (E_RNA) where: Base-Base interactions energy: -352.512 where: short stacking energy: -137.561 Base-Backbone interact. energy: -1.375 local terms energy: -138.407697 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -476.024433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.024433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.584252 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.019 local terms energy: -138.606269 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 21.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -451.477321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.835842 (E_RNA) where: Base-Base interactions energy: -347.459 where: short stacking energy: -128.610 Base-Backbone interact. energy: -0.010 local terms energy: -124.366938 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 20.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -535.331607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174262 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.034 local terms energy: -160.644570 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 19.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -530.680213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.680213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029278 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.045 local terms energy: -154.879733 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 20.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -515.846260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497482 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.369 local terms energy: -162.122037 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 21.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -499.752581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.752581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.058478 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.098 local terms energy: -145.808734 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 19.306 (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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -499.764931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263333 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.123 local terms energy: -144.159705 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 21.498 (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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -486.660116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.660116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202434 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.060 local terms energy: -141.512930 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -465.715408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634818 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.069 local terms energy: -128.546629 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 21.919 (S_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: 443 Temperature: 1.250000 Total energy: -465.421501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.421501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.240867 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.252 local terms energy: -135.282253 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -470.470157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.470157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.083671 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.029 local terms energy: -124.155870 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 21.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -445.651014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.651014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.997347 (E_RNA) where: Base-Base interactions energy: -330.484 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.010 local terms energy: -137.502848 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 22.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -521.012030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.012030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.855042 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.538 local terms energy: -152.503798 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 22.843 (S_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: 444 Temperature: 0.950000 Total energy: -512.802338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.802338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388069 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -150.574 Base-Backbone interact. energy: 0.215 local terms energy: -160.209269 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 20.586 (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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -507.177462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.562499 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.246 local terms energy: -149.120368 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 18.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -497.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003988 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.054 local terms energy: -152.343010 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 19.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -501.828475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.828475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666673 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -149.482 Base-Backbone interact. energy: -1.544 local terms energy: -151.773208 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 18.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -499.797000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.158898 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.067 local terms energy: -147.907932 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 24.362 (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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -470.131886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.131886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.942511 (E_RNA) where: Base-Base interactions energy: -351.688 where: short stacking energy: -135.438 Base-Backbone interact. energy: 0.020 local terms energy: -136.274117 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 17.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -468.665356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.665356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.291566 (E_RNA) where: Base-Base interactions energy: -354.108 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.019 local terms energy: -133.163971 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 18.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -462.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.940708 (E_RNA) where: Base-Base interactions energy: -351.948 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.192 local terms energy: -132.800088 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 22.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -443.300480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.300480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.180321 (E_RNA) where: Base-Base interactions energy: -350.669 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.110 local terms energy: -114.401374 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 21.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -529.138698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.944051 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.129 local terms energy: -158.650196 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 19.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -520.464364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.464364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274110 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -150.953 Base-Backbone interact. energy: -1.356 local terms energy: -157.824037 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 22.810 (S_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: 445 Temperature: 1.000000 Total energy: -518.003146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.003146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365837 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.125 local terms energy: -156.994175 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 20.363 (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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -505.532455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.241427 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.242 local terms energy: -158.046011 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 18.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -495.186406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.246451 (E_RNA) where: Base-Base interactions energy: -369.567 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.809 local terms energy: -146.870735 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 22.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -487.797440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.797440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.123583 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.326 local terms energy: -136.228150 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 15.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -478.089931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.089931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044557 (E_RNA) where: Base-Base interactions energy: -355.851 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.145 local terms energy: -143.049120 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 20.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -467.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742243 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.189 local terms energy: -134.591855 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 17.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -466.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.748156 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -133.819 Base-Backbone interact. energy: 1.520 local terms energy: -129.528748 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 20.167 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -441.283985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.283985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645418 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.603 local terms energy: -131.558906 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 23.361 (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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -535.767532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694402 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.058 local terms energy: -167.773919 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 20.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -524.730220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.730220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160531 (E_RNA) where: Base-Base interactions energy: -393.203 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.292 local terms energy: -152.665071 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 21.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -511.363505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.363505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.591232 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.320 local terms energy: -156.091415 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 22.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -503.023517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.279033 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -158.221 Base-Backbone interact. energy: 0.371 local terms energy: -146.317433 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 22.256 (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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -498.652583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.652583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.751020 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -155.063 Base-Backbone interact. energy: 0.086 local terms energy: -151.286064 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 20.098 (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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -489.377677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.377677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.082945 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.136 local terms energy: -137.224250 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 18.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -478.087495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.087495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.355203 (E_RNA) where: Base-Base interactions energy: -353.827 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.005 local terms energy: -145.522694 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 21.268 (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: 446 Temperature: 1.250000 Total energy: -484.509211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.509211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538075 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.097 local terms energy: -144.220581 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 23.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -465.976464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.976464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.757180 (E_RNA) where: Base-Base interactions energy: -349.417 where: short stacking energy: -139.185 Base-Backbone interact. energy: -1.327 local terms energy: -137.013513 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 21.781 (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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -461.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.965805 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.018 local terms energy: -133.340616 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 20.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -532.017478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253691 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.713 local terms energy: -163.984966 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 20.236 (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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -522.219877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.219877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767156 (E_RNA) where: Base-Base interactions energy: -385.301 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.009 local terms energy: -158.458097 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 21.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -512.955554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.878302 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -157.121 Base-Backbone interact. energy: 0.111 local terms energy: -152.831679 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 20.923 (S_DIST_RNA) chem. 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: -512.182145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.182145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.791823 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.926 local terms energy: -160.194342 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 20.610 (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: 447 Temperature: 1.100000 Total energy: -484.937126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.937126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942005 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.035 local terms energy: -148.788600 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 22.005 (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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -491.131264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290976 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.164 local terms energy: -143.779268 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 20.160 (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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -487.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498379 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.295 local terms energy: -150.304253 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 22.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -465.397620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.362149 (E_RNA) where: Base-Base interactions energy: -344.840 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.589 local terms energy: -142.932785 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 22.965 (S_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: 447 Temperature: 1.300000 Total energy: -459.792765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.792765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.007210 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -132.461 Base-Backbone interact. energy: -1.112 local terms energy: -131.935003 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 23.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -453.319230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.319230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.792159 (E_RNA) where: Base-Base interactions energy: -347.517 where: short stacking energy: -132.041 Base-Backbone interact. energy: 0.154 local terms energy: -125.429044 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 19.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -520.006502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941943 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.034 local terms energy: -153.458487 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 23.935 (S_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: 448 Temperature: 0.950000 Total energy: -521.052233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963169 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -154.740 Base-Backbone interact. energy: -1.334 local terms energy: -167.112639 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 20.911 (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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -511.858504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583518 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.352 local terms energy: -148.784519 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 21.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -506.510765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.510765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243165 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -154.998 Base-Backbone interact. energy: 1.790 local terms energy: -149.791855 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 22.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -496.659312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.679052 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -148.293 Base-Backbone interact. energy: 0.588 local terms energy: -155.333092 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 21.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -486.537216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443362 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.077 local terms energy: -146.639264 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -489.688360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.688360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.921247 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -145.446 Base-Backbone interact. energy: -1.477 local terms energy: -145.877723 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 24.233 (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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -466.249079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.249079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386744 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.952 local terms energy: -133.631361 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 21.138 (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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -459.951932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.951932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101334 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -135.372 Base-Backbone interact. energy: 1.255 local terms energy: -121.215756 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 18.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -452.847709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.847709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869143 (E_RNA) where: Base-Base interactions energy: -334.360 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.725 local terms energy: -135.783775 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 18.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -531.711516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884656 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.097 local terms energy: -154.228437 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -530.187509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385824 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -159.666 Base-Backbone interact. energy: -2.076 local terms energy: -161.553196 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 23.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -512.375804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.887838 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.028 local terms energy: -161.423252 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 23.512 (S_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: 449 Temperature: 1.050000 Total energy: -511.799308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610487 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.056 local terms energy: -139.125262 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 19.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -494.147997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.147997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205780 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.223 local terms energy: -152.389764 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 23.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -483.137843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.137843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821244 (E_RNA) where: Base-Base interactions energy: -357.530 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.751 local terms energy: -146.539886 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 21.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -494.809744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776155 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.024 local terms energy: -144.870562 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 22.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -463.451265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.451265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412010 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.989 local terms energy: -139.388181 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 20.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -472.841774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.841774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365536 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.014 local terms energy: -137.325897 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 21.524 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -451.094698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.094698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.559491 (E_RNA) where: Base-Base interactions energy: -336.966 where: short stacking energy: -130.313 Base-Backbone interact. energy: 1.343 local terms energy: -138.936080 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 23.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -522.798281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042976 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.238 local terms energy: -147.524908 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 19.245 (S_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: 450 Temperature: 0.950000 Total energy: -522.987438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.987438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622516 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.010 local terms energy: -147.335559 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 21.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -512.676463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375719 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.023 local terms energy: -148.783221 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -495.860878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.860878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284684 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -140.181 Base-Backbone interact. energy: 0.339 local terms energy: -161.991023 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 20.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -495.348582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.067585 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -151.333 Base-Backbone interact. energy: 1.150 local terms energy: -141.158536 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 19.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -480.825147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.825147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.652385 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.270 local terms energy: -146.608326 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 23.827 (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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -478.648471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.648471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472947 (E_RNA) where: Base-Base interactions energy: -373.873 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.544 local terms energy: -121.056374 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 16.824 (S_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: 450 Temperature: 1.250000 Total energy: -463.679353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.679353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.561883 (E_RNA) where: Base-Base interactions energy: -356.650 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.043 local terms energy: -125.869618 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 18.883 (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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -457.936184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.936184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527329 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.017 local terms energy: -139.615055 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 17.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -453.508531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.508531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.355899 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.296 local terms energy: -143.243563 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 19.847 (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: 451 Temperature: 0.900000 Total energy: -527.550833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876108 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.360 local terms energy: -162.697248 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 19.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -531.153820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501716 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.043 local terms energy: -148.649867 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 21.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -513.669732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009690 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.012 local terms energy: -147.332946 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 19.340 (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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -504.927600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.927600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828618 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.473 local terms energy: -159.819787 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 23.901 (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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -492.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623391 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.041 local terms energy: -139.740940 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 19.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -481.780720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.780720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768827 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.441 local terms energy: -142.787566 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 22.988 (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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -475.761137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.761137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.049114 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -126.998 Base-Backbone interact. energy: -0.004 local terms energy: -141.692693 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 18.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -475.484776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.484776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.313459 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -132.533 Base-Backbone interact. energy: -0.054 local terms energy: -143.943238 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 19.829 (S_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: 451 Temperature: 1.300000 Total energy: -466.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.293482 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.019 local terms energy: -140.674071 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 17.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -458.175488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.175488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.916837 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.716 local terms energy: -121.378851 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -517.780376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.780376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925443 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -151.115 Base-Backbone interact. energy: -1.147 local terms energy: -161.164330 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 23.145 (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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -527.602663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.266473 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.659 local terms energy: -152.361879 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 21.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -510.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237871 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.123 local terms energy: -148.415408 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 22.213 (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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -519.387584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586096 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.055 local terms energy: -153.770010 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -486.533084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135051 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.372 local terms energy: -142.447046 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 25.602 (S_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: 452 Temperature: 1.150000 Total energy: -476.098778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.098778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.657375 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.485 local terms energy: -136.481329 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 17.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -469.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.938169 (E_RNA) where: Base-Base interactions energy: -340.287 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.092 local terms energy: -148.559575 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 18.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -468.464518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.464518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.425052 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.007 local terms energy: -135.379003 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 17.961 (S_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: -454.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.035415 (E_RNA) where: Base-Base interactions energy: -342.874 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.016 local terms energy: -133.144800 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 21.788 (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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -432.484568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.484568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.329714 (E_RNA) where: Base-Base interactions energy: -329.867 where: short stacking energy: -123.206 Base-Backbone interact. energy: 2.580 local terms energy: -126.042857 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 20.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -530.122083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.122083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059232 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -155.830 Base-Backbone interact. energy: -1.680 local terms energy: -169.176434 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 23.937 (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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -532.963213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.963213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003710 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.014 local terms energy: -154.547274 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -514.574646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482440 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.013 local terms energy: -154.162279 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 18.908 (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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -492.083136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.083136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446231 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.005 local terms energy: -143.154131 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 22.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -501.016819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214701 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.337 local terms energy: -142.987754 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 21.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -477.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.068621 (E_RNA) where: Base-Base interactions energy: -350.667 where: short stacking energy: -137.154 Base-Backbone interact. energy: 1.822 local terms energy: -149.223205 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 20.524 (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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -488.740382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.781031 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.015 local terms energy: -138.676218 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 24.041 (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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -474.816996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.816996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.082810 (E_RNA) where: Base-Base interactions energy: -357.499 where: short stacking energy: -139.105 Base-Backbone interact. energy: 0.154 local terms energy: -136.737151 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 19.266 (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: 453 Temperature: 1.300000 Total energy: -462.243481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.243481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.741156 (E_RNA) where: Base-Base interactions energy: -332.347 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.004 local terms energy: -150.390261 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 20.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -419.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.690135 (E_RNA) where: Base-Base interactions energy: -314.274 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.021 local terms energy: -125.395165 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 20.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -522.460556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.460556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482086 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -155.411 Base-Backbone interact. energy: -1.009 local terms energy: -169.335044 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 25.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -529.653093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192919 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.089 local terms energy: -155.068882 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 20.540 (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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -504.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600251 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.109 local terms energy: -145.230568 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 21.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -506.530622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.530622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197533 (E_RNA) where: Base-Base interactions energy: -368.818 where: short stacking energy: -152.911 Base-Backbone interact. energy: -1.343 local terms energy: -160.036470 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 23.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -494.385711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.719265 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.008 local terms energy: -139.598542 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 18.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -479.050212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.050212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.619770 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.135 local terms energy: -140.885192 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 19.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -485.421848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.509461 (E_RNA) where: Base-Base interactions energy: -360.254 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.094 local terms energy: -144.161591 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 19.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -469.412971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.412971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254022 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -133.459 Base-Backbone interact. energy: 0.865 local terms energy: -139.169358 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 21.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -433.144296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.144296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.315465 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -119.994 Base-Backbone interact. energy: 2.804 local terms energy: -134.467230 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 21.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -464.519617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.519617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.672055 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.281 local terms energy: -131.814891 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 22.152 (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: 455 Temperature: 0.900000 Total energy: -532.484366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.076590 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.019 local terms energy: -163.519411 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 21.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -541.970321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.970321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862732 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.566 local terms energy: -157.520073 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 22.892 (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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -506.769938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028574 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -144.886 Base-Backbone interact. energy: 0.557 local terms energy: -142.970490 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 19.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -513.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.068841 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.009 local terms energy: -156.102134 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 20.559 (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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -487.010700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195915 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.049 local terms energy: -143.839314 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 20.185 (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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -473.275411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.275411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.853332 (E_RNA) where: Base-Base interactions energy: -360.503 where: short stacking energy: -142.617 Base-Backbone interact. energy: -0.388 local terms energy: -132.962500 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 20.578 (S_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: 455 Temperature: 1.200000 Total energy: -482.993603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044140 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.739 local terms energy: -140.427725 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 22.051 (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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -481.999746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.999746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.314798 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.051 local terms energy: -138.761240 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 19.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -474.151523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.151523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359802 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -136.850 Base-Backbone interact. energy: 0.773 local terms energy: -129.612484 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 19.208 (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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -450.550205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.550205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.149438 (E_RNA) where: Base-Base interactions energy: -320.277 where: short stacking energy: -124.879 Base-Backbone interact. energy: -0.009 local terms energy: -148.864128 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 18.599 (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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -540.059569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749678 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.007 local terms energy: -155.718674 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 19.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -539.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521140 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.146 local terms energy: -160.222876 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 21.546 (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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -505.722345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481251 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -151.041 Base-Backbone interact. energy: 1.065 local terms energy: -150.281360 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 21.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -505.214228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.214228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128857 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.004 local terms energy: -147.255360 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 20.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -490.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.383663 (E_RNA) where: Base-Base interactions energy: -366.577 where: short stacking energy: -146.012 Base-Backbone interact. energy: -1.290 local terms energy: -148.516418 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 26.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -472.761190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.761190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655956 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.003 local terms energy: -148.533161 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 25.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -479.534395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525453 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.473 local terms energy: -132.405314 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 17.991 (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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -464.883577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.883577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.970738 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.018 local terms energy: -137.711241 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 19.087 (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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -459.502491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.816546 (E_RNA) where: Base-Base interactions energy: -342.363 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.003 local terms energy: -134.450204 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 17.314 (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: 456 Temperature: 1.350000 Total energy: -449.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722384 (E_RNA) where: Base-Base interactions energy: -333.993 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.033 local terms energy: -136.696223 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 21.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -528.755921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805790 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.426 local terms energy: -154.854536 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 21.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -521.640815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.640815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891157 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.027 local terms energy: -151.064250 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 18.250 (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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -513.193497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.193497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946041 (E_RNA) where: Base-Base interactions energy: -371.951 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.603 local terms energy: -159.392333 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 18.753 (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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -496.616005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.616005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467011 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.070 local terms energy: -146.632411 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 21.851 (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: 457 Temperature: 1.100000 Total energy: -500.315525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.913068 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.364 local terms energy: -145.798695 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 21.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -497.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248704 (E_RNA) where: Base-Base interactions energy: -380.838 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.091 local terms energy: -135.319955 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 18.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -473.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881593 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.050 local terms energy: -138.020185 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 20.265 (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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -465.055854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.055854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.395904 (E_RNA) where: Base-Base interactions energy: -344.383 where: short stacking energy: -139.800 Base-Backbone interact. energy: 0.376 local terms energy: -143.388706 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 22.340 (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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -459.922557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.922557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.961710 (E_RNA) where: Base-Base interactions energy: -345.371 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.149 local terms energy: -136.441838 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -460.504228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.981529 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.009 local terms energy: -124.085954 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 17.477 (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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -538.089421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.089421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900267 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -158.641 Base-Backbone interact. energy: 0.010 local terms energy: -159.128485 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 21.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -523.773706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.773706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.523880 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.050 local terms energy: -158.647706 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 18.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -515.986735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698307 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.247 local terms energy: -161.528110 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 19.712 (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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -510.948086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.948086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.698949 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.002 local terms energy: -158.226182 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 20.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -499.302191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.302191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.763251 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -151.739 Base-Backbone interact. energy: -1.464 local terms energy: -150.263294 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 20.461 (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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -492.330737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997754 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -136.803 Base-Backbone interact. energy: 0.743 local terms energy: -145.580293 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 22.667 (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: 458 Temperature: 1.200000 Total energy: -496.897538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219801 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -145.582 Base-Backbone interact. energy: 0.542 local terms energy: -150.485828 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 19.322 (S_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: -465.683354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.683354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.017579 (E_RNA) where: Base-Base interactions energy: -352.972 where: short stacking energy: -135.359 Base-Backbone interact. energy: 0.817 local terms energy: -136.861763 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 23.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -467.063887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.608066 (E_RNA) where: Base-Base interactions energy: -342.287 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.009 local terms energy: -148.312375 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 23.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -455.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.336928 (E_RNA) where: Base-Base interactions energy: -339.627 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.001 local terms energy: -137.709468 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 21.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -538.069596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.871802 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.039 local terms energy: -160.925849 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 21.802 (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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -520.053895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929691 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.025 local terms energy: -157.074005 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 22.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -512.795208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.795208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055296 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.007 local terms energy: -149.258138 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 20.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -495.716298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.716298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406248 (E_RNA) where: Base-Base interactions energy: -367.413 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.080 local terms energy: -148.913145 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 20.690 (S_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: 459 Temperature: 1.100000 Total energy: -501.004295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.528468 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -135.847 Base-Backbone interact. energy: -1.120 local terms energy: -158.466490 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 18.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -479.156083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.156083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929797 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -146.374 Base-Backbone interact. energy: -1.563 local terms energy: -140.391406 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 19.774 (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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -485.978921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.978921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113700 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.058 local terms energy: -143.212357 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 23.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -467.898555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.898555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777681 (E_RNA) where: Base-Base interactions energy: -353.540 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.748 local terms energy: -135.489199 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 21.879 (S_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: 459 Temperature: 1.300000 Total energy: -453.072787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.072787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990309 (E_RNA) where: Base-Base interactions energy: -332.026 where: short stacking energy: -126.122 Base-Backbone interact. energy: -1.258 local terms energy: -138.706063 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -454.142752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.142752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309963 (E_RNA) where: Base-Base interactions energy: -332.589 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.469 local terms energy: -141.251423 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 20.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -523.079826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646732 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.132 local terms energy: -154.113872 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 20.567 (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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -511.798225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.314192 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.015 local terms energy: -153.734816 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 22.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -509.164641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.164641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726715 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.703 local terms energy: -146.940637 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 20.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -503.296901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.068502 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.028 local terms energy: -152.679526 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 22.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -493.344909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725862 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.239 local terms energy: -146.829836 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 25.381 (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: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -481.478553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.478553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573919 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -140.660 Base-Backbone interact. energy: -1.331 local terms energy: -141.305000 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 23.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -496.242244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.242244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.293481 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.148 local terms energy: -153.411024 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 21.051 (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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -478.181668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.535448 (E_RNA) where: Base-Base interactions energy: -355.439 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.111 local terms energy: -142.985477 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 20.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -455.774813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.774813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.586000 (E_RNA) where: Base-Base interactions energy: -341.068 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.853 local terms energy: -132.665430 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 18.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -456.492212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.492212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.399772 (E_RNA) where: Base-Base interactions energy: -349.443 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.778 local terms energy: -131.177824 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 24.908 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -524.360179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.360179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033788 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.038 local terms energy: -156.431727 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 20.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -516.095890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141778 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.839 local terms energy: -159.034309 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 22.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -500.361750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.361750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836870 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -145.239 Base-Backbone interact. energy: -1.927 local terms energy: -153.568381 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 25.475 (S_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: 461 Temperature: 1.050000 Total energy: -495.641643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729910 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -146.462 Base-Backbone interact. energy: -1.122 local terms energy: -149.956775 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 23.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -492.296542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.296542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.888796 (E_RNA) where: Base-Base interactions energy: -375.589 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.038 local terms energy: -140.261940 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 23.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -492.263213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.263213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.726137 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.100 local terms energy: -142.685799 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 23.463 (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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -482.867652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.749618 (E_RNA) where: Base-Base interactions energy: -363.585 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.151 local terms energy: -141.013431 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 21.882 (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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -464.745901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.745901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592832 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.233 local terms energy: -135.649490 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 20.847 (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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -457.549881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.322425 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -134.583 Base-Backbone interact. energy: -0.105 local terms energy: -139.765838 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 20.773 (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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -441.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.738995 (E_RNA) where: Base-Base interactions energy: -340.159 where: short stacking energy: -131.168 Base-Backbone interact. energy: -0.086 local terms energy: -123.493808 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 22.041 (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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -532.841101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035581 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.626 local terms energy: -157.961565 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 19.194 (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: 462 Temperature: 0.950000 Total energy: -527.058812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645950 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.021 local terms energy: -155.063141 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 21.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -514.240627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.263843 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.005 local terms energy: -151.899647 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 21.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -492.241334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.241334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.558049 (E_RNA) where: Base-Base interactions energy: -368.658 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.147 local terms energy: -142.753150 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 19.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -495.981559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.981559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.693358 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -146.009 Base-Backbone interact. energy: 0.094 local terms energy: -146.239827 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 19.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -484.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.344494 (E_RNA) where: Base-Base interactions energy: -362.415 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.008 local terms energy: -144.921662 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 22.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -476.234697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.234697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.157637 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -136.909 Base-Backbone interact. energy: 0.105 local terms energy: -148.027957 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 19.923 (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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -473.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874044 (E_RNA) where: Base-Base interactions energy: -354.233 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.011 local terms energy: -139.630711 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 20.076 (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: 462 Temperature: 1.300000 Total energy: -464.370368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.370368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751880 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.216 local terms energy: -132.274906 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 19.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -434.965308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.965308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931257 (E_RNA) where: Base-Base interactions energy: -320.704 where: short stacking energy: -129.238 Base-Backbone interact. energy: -0.833 local terms energy: -134.393379 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 20.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -533.650488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.650488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939271 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.470 local terms energy: -156.448345 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 21.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -529.418926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965467 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.616 local terms energy: -161.295403 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 21.547 (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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -513.321519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564521 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.043 local terms energy: -156.344705 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 17.243 (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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -504.665823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.665823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.061462 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.529 local terms energy: -152.289603 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 22.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -496.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929614 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.019 local terms energy: -158.288263 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 22.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -485.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739612 (E_RNA) where: Base-Base interactions energy: -360.100 where: short stacking energy: -145.666 Base-Backbone interact. energy: -1.093 local terms energy: -142.547285 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 18.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -469.845632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.845632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.191617 (E_RNA) where: Base-Base interactions energy: -359.902 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.004 local terms energy: -132.286379 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 22.346 (S_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: 463 Temperature: 1.250000 Total energy: -461.114663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.114663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730891 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.031 local terms energy: -131.608778 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 20.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -470.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.345378 (E_RNA) where: Base-Base interactions energy: -354.792 where: short stacking energy: -143.424 Base-Backbone interact. energy: -0.754 local terms energy: -133.799410 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 18.911 (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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -451.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.626427 (E_RNA) where: Base-Base interactions energy: -340.719 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.136 local terms energy: -131.771456 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 21.458 (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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -519.641591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731128 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.014 local terms energy: -160.521894 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 20.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -528.099781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407999 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.009 local terms energy: -154.627037 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 19.308 (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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -506.213766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.213766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.662292 (E_RNA) where: Base-Base interactions energy: -370.755 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.984 local terms energy: -154.922702 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 20.449 (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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -501.571366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.571366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.955410 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -157.525 Base-Backbone interact. energy: -1.904 local terms energy: -140.759039 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 19.384 (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: 464 Temperature: 1.100000 Total energy: -486.099751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541015 (E_RNA) where: Base-Base interactions energy: -354.071 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.033 local terms energy: -152.437271 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 20.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -486.892097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.369658 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.280 local terms energy: -123.958431 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 21.478 (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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -480.641601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.641601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.791925 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.302 local terms energy: -140.041881 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 22.150 (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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -467.298228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.298228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288158 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.554 local terms energy: -136.822648 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 21.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -455.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527446 (E_RNA) where: Base-Base interactions energy: -343.894 where: short stacking energy: -134.565 Base-Backbone interact. energy: -1.399 local terms energy: -130.234276 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 20.478 (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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -445.811583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.811583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.413213 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -131.842 Base-Backbone interact. energy: -0.007 local terms energy: -126.636524 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 18.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -529.545544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924725 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.005 local terms energy: -163.968754 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 22.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -511.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663301 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.953 local terms energy: -161.585426 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 21.284 (S_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: 465 Temperature: 1.000000 Total energy: -518.957100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.957100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852525 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.019 local terms energy: -152.296301 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 18.895 (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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -501.506110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077053 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.014 local terms energy: -145.294497 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 19.571 (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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -494.825929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139392 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.247 local terms energy: -156.108726 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 22.313 (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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -502.826262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.763378 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.039 local terms energy: -149.977659 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 23.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -474.585510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011468 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.871 local terms energy: -137.956442 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 20.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -479.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.103815 (E_RNA) where: Base-Base interactions energy: -358.271 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.115 local terms energy: -140.716998 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 19.368 (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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -457.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.541361 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -128.071 Base-Backbone interact. energy: 0.186 local terms energy: -136.295063 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 18.028 (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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -462.023170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.023170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937818 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.054 local terms energy: -143.619198 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 20.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -525.037279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.037279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594491 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -154.840 Base-Backbone interact. energy: -1.340 local terms energy: -162.412648 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 21.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -515.504553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368858 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.700 local terms energy: -156.964173 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 17.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -518.197669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738523 (E_RNA) where: Base-Base interactions energy: -381.949 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.161 local terms energy: -153.627965 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 17.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -500.686617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.686617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886864 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -142.784 Base-Backbone interact. energy: -1.480 local terms energy: -157.431926 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 21.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -503.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.299925 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.252 local terms energy: -143.119494 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 22.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -482.656381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.656381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.524768 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.145 local terms energy: -150.309023 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 20.868 (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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -470.747544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.747544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296500 (E_RNA) where: Base-Base interactions energy: -358.016 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.064 local terms energy: -132.217014 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 19.549 (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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -462.197933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.197933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639008 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -137.869 Base-Backbone interact. energy: 0.341 local terms energy: -141.032687 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 20.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -464.811503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.811503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692782 (E_RNA) where: Base-Base interactions energy: -353.054 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.019 local terms energy: -132.619635 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 20.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -448.153603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.153603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.913457 (E_RNA) where: Base-Base interactions energy: -331.117 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.393 local terms energy: -136.403630 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -526.924197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725161 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.003 local terms energy: -158.205675 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 21.801 (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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -529.256565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417913 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -156.173 Base-Backbone interact. energy: 0.188 local terms energy: -163.671647 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 20.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -512.328458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.498855 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.046 local terms energy: -157.152554 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 20.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -509.045875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.045875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.365030 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.073 local terms energy: -144.553432 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 18.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -493.250832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.972752 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.386 local terms energy: -153.898068 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 20.722 (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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -492.498567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.752220 (E_RNA) where: Base-Base interactions energy: -363.141 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.010 local terms energy: -147.601150 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 18.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -472.544772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.544772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396906 (E_RNA) where: Base-Base interactions energy: -354.066 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.910 local terms energy: -139.420921 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 21.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -460.284985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.284985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.086748 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.193 local terms energy: -134.944713 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 17.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -462.238478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.238478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.688308 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -136.802 Base-Backbone interact. energy: -0.109 local terms energy: -127.366792 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 21.450 (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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -447.551472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.551472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.134345 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.055 local terms energy: -140.123100 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 22.583 (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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -536.892718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069805 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -158.303 Base-Backbone interact. energy: -1.036 local terms energy: -168.376292 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 22.177 (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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -513.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101310 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.054 local terms energy: -158.458510 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 18.802 (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: 468 Temperature: 1.000000 Total energy: -517.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.329774 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.657 local terms energy: -156.808772 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 19.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -509.117462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.117462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965327 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.357 local terms energy: -151.235085 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 23.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -498.081928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.081928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.304809 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.169 local terms energy: -142.027619 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 20.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -488.168823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.168823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.567986 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -141.368 Base-Backbone interact. energy: 0.607 local terms energy: -152.418424 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 20.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -491.339402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.339402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.494156 (E_RNA) where: Base-Base interactions energy: -363.972 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.365 local terms energy: -149.156846 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 22.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -480.612251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.334026 (E_RNA) where: Base-Base interactions energy: -354.525 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.247 local terms energy: -147.562099 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 21.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -469.092472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047976 (E_RNA) where: Base-Base interactions energy: -340.157 where: short stacking energy: -132.273 Base-Backbone interact. energy: 0.376 local terms energy: -147.267356 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 17.956 (S_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: 468 Temperature: 1.350000 Total energy: -451.979084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.979084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.935183 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.397 local terms energy: -138.179934 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 21.956 (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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -526.449537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136952 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.029 local terms energy: -152.085879 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -527.553382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735633 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -153.505 Base-Backbone interact. energy: 0.372 local terms energy: -155.189750 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 16.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -498.594541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.821440 (E_RNA) where: Base-Base interactions energy: -371.079 where: short stacking energy: -152.443 Base-Backbone interact. energy: 0.042 local terms energy: -148.783852 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 21.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -498.703169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384885 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.088 local terms energy: -143.301759 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 22.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -500.503135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.503135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.529541 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.631 local terms energy: -147.272296 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 22.026 (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: 469 Temperature: 1.150000 Total energy: -480.465540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604555 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.008 local terms energy: -139.926622 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 19.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -477.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.875002 (E_RNA) where: Base-Base interactions energy: -361.762 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.157 local terms energy: -134.956163 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -460.318829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236110 (E_RNA) where: Base-Base interactions energy: -350.175 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.159 local terms energy: -132.902258 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 22.917 (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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -466.640426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.292529 (E_RNA) where: Base-Base interactions energy: -358.849 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.217 local terms energy: -127.226322 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 19.652 (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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -445.006652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.006652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.487649 (E_RNA) where: Base-Base interactions energy: -316.747 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.087 local terms energy: -148.654398 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 20.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -522.559721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.559721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326921 (E_RNA) where: Base-Base interactions energy: -378.887 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.004 local terms energy: -162.436710 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 18.767 (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: 470 Temperature: 0.950000 Total energy: -527.982159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.982159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012663 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.081 local terms energy: -153.229434 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 23.031 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -505.855997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.855997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274626 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.219 local terms energy: -149.348757 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 21.419 (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: 470 Temperature: 1.050000 Total energy: -490.167639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.167639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424908 (E_RNA) where: Base-Base interactions energy: -361.146 where: short stacking energy: -146.423 Base-Backbone interact. energy: -1.343 local terms energy: -150.936361 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 23.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -484.425572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.425572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763688 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.109 local terms energy: -144.229815 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 21.338 (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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -494.746137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.746137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979477 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -148.570 Base-Backbone interact. energy: 1.007 local terms energy: -153.533834 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 21.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -487.532300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237468 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -143.436 Base-Backbone interact. energy: -1.009 local terms energy: -151.355700 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 21.705 (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: 470 Temperature: 1.250000 Total energy: -472.767145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.767145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.181937 (E_RNA) where: Base-Base interactions energy: -346.540 where: short stacking energy: -134.903 Base-Backbone interact. energy: 0.063 local terms energy: -148.704152 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 22.415 (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: 470 Temperature: 1.300000 Total energy: -455.838667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.838667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773799 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.869 local terms energy: -135.943035 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 18.935 (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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -451.547279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.547279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.696827 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.322 local terms energy: -126.000603 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 19.150 (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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -526.621423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865898 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.323 local terms energy: -162.209391 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 18.244 (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: 471 Temperature: 0.950000 Total energy: -529.693156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597355 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.882 local terms energy: -150.930387 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -506.656700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.656700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.152895 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -148.076 Base-Backbone interact. energy: -1.596 local terms energy: -157.514536 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 21.496 (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: 471 Temperature: 1.050000 Total energy: -503.124397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200966 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.115 local terms energy: -143.493322 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 22.077 (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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -499.276518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.276518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326042 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.417 local terms energy: -150.402973 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 21.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -488.555600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.555600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.452898 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.152 local terms energy: -142.614698 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 20.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -486.232042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744462 (E_RNA) where: Base-Base interactions energy: -362.457 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.128 local terms energy: -144.159875 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 20.512 (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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -468.646215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959914 (E_RNA) where: Base-Base interactions energy: -349.924 where: short stacking energy: -135.608 Base-Backbone interact. energy: 0.088 local terms energy: -138.123011 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 19.314 (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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -456.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815750 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.167 local terms energy: -131.906161 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 22.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -451.657603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.450148 (E_RNA) where: Base-Base interactions energy: -337.438 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.005 local terms energy: -132.007510 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 17.793 (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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -520.397281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.397281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920148 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.031 local terms energy: -157.057241 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 21.523 (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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -512.344246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.344246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.316740 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -143.648 Base-Backbone interact. energy: -1.640 local terms energy: -168.590058 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 20.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -512.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972566 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.018 local terms energy: -154.291902 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 17.877 (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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -510.725500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.725500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957526 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.300 local terms energy: -154.910322 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 21.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -507.868200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.868200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359461 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.079 local terms energy: -155.747677 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 23.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -495.988513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.988513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036074 (E_RNA) where: Base-Base interactions energy: -374.894 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.037 local terms energy: -141.105049 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 20.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -474.446741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.446741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.891559 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.010 local terms energy: -133.059526 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 18.445 (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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -474.383641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.383641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.558048 (E_RNA) where: Base-Base interactions energy: -349.955 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.031 local terms energy: -143.571689 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 19.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -457.639070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.639070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.783548 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.012 local terms energy: -138.529521 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 22.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -453.270402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.270402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840391 (E_RNA) where: Base-Base interactions energy: -338.327 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.047 local terms energy: -134.466494 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 19.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -528.669370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.145613 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.027 local terms energy: -157.001902 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 20.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -529.942704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.942704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271033 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -152.608 Base-Backbone interact. energy: 1.954 local terms energy: -161.256051 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 21.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -508.433297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.433297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376473 (E_RNA) where: Base-Base interactions energy: -363.710 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.002 local terms energy: -164.664769 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 19.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -495.673787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.673787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.124186 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.165 local terms energy: -144.890073 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 22.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -494.916046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.916046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958719 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -138.533 Base-Backbone interact. energy: -1.544 local terms energy: -156.299067 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 22.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -486.724809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.724809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405426 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.003 local terms energy: -154.458189 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 17.681 (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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -468.833107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.833107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.611743 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.518 local terms energy: -138.207406 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 16.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -476.698787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.698787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620476 (E_RNA) where: Base-Base interactions energy: -344.869 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.005 local terms energy: -149.746800 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -481.168348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.168348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637123 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -135.846 Base-Backbone interact. energy: 0.833 local terms energy: -138.976274 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 21.469 (S_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: 473 Temperature: 1.350000 Total energy: -436.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.193386 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.138 local terms energy: -116.285357 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -533.641261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881852 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.019 local terms energy: -159.851689 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 21.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -534.777042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502541 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.007 local terms energy: -155.919261 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 19.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -512.452311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.070917 (E_RNA) where: Base-Base interactions energy: -384.189 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.083 local terms energy: -148.799311 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 20.619 (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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -502.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943696 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.409 local terms energy: -152.897957 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 19.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -499.749732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084966 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.011 local terms energy: -140.590019 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 19.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -481.611515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.611515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.206704 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.580 local terms energy: -144.547671 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 18.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -468.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228230 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -139.518 Base-Backbone interact. energy: 0.148 local terms energy: -124.687054 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 17.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -477.523036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.523036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.288826 (E_RNA) where: Base-Base interactions energy: -363.620 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.022 local terms energy: -135.646830 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 21.766 (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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -452.737070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.737070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088702 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.203 local terms energy: -124.632614 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 22.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -454.595838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.595838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.191963 (E_RNA) where: Base-Base interactions energy: -348.467 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.003 local terms energy: -126.721921 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 20.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -525.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396796 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.059 local terms energy: -154.424459 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 22.699 (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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -532.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459763 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -143.287 Base-Backbone interact. energy: -0.021 local terms energy: -158.450893 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 20.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -520.286028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.769823 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.083 local terms energy: -157.538613 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 21.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -498.329964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.329964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607943 (E_RNA) where: Base-Base interactions energy: -359.342 where: short stacking energy: -142.216 Base-Backbone interact. energy: -1.505 local terms energy: -154.761555 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 17.278 (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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -505.808060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687759 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -151.989 Base-Backbone interact. energy: 0.850 local terms energy: -158.225783 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 21.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -495.754602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.754602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232682 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -147.016 Base-Backbone interact. energy: -1.010 local terms energy: -152.094325 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 21.478 (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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -479.444641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651053 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.484 local terms energy: -144.098575 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 20.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -469.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801410 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.088 local terms energy: -127.109986 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 21.123 (S_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: -459.124391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.124391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.848012 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -135.369 Base-Backbone interact. energy: -0.015 local terms energy: -130.664856 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 20.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -445.849447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.849447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708274 (E_RNA) where: Base-Base interactions energy: -344.897 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.760 local terms energy: -121.051636 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 20.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -522.742501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303046 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.092 local terms energy: -152.979288 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 21.561 (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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -527.721640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.721640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767234 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.031 local terms energy: -157.333670 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 22.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -517.223961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.223961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905712 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.943 local terms energy: -157.374632 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 20.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -514.141301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.141301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790705 (E_RNA) where: Base-Base interactions energy: -387.232 where: short stacking energy: -145.581 Base-Backbone interact. energy: -1.407 local terms energy: -148.151099 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 22.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -487.101002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.101002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933070 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.334 local terms energy: -157.321933 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 23.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -487.060956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.060956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236948 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -138.087 Base-Backbone interact. energy: 0.645 local terms energy: -157.651695 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 18.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -484.534844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.680384 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -144.684 Base-Backbone interact. energy: 0.800 local terms energy: -150.422383 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 20.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -474.768382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.768382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194056 (E_RNA) where: Base-Base interactions energy: -350.634 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.044 local terms energy: -146.515720 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 22.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -462.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.278732 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.117 local terms energy: -133.561097 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 24.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -449.010652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579570 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.109 local terms energy: -129.249206 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 19.569 (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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -530.935994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704204 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -153.099 Base-Backbone interact. energy: 0.624 local terms energy: -164.234476 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 21.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -517.527432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.527432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.739461 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.378 local terms energy: -159.099729 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 23.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -514.093871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585511 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.149 local terms energy: -160.426242 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 21.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -501.569586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.780735 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.020 local terms energy: -144.130854 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 21.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -503.640444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.640444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515182 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -148.676 Base-Backbone interact. energy: -1.620 local terms energy: -151.009233 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 22.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -504.891416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070403 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.762 local terms energy: -153.913967 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 22.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -475.841846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.141465 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.542 local terms energy: -139.889348 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 26.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -469.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256034 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.094 local terms energy: -142.422657 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 18.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -465.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.638708 (E_RNA) where: Base-Base interactions energy: -349.633 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.048 local terms energy: -133.957976 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 18.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -451.106922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.106922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.549094 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -135.464 Base-Backbone interact. energy: -0.042 local terms energy: -133.326043 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 20.442 (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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -535.250239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.623690 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.221 local terms energy: -153.936158 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 18.373 (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: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -524.302702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777508 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -156.570 Base-Backbone interact. energy: -1.993 local terms energy: -163.876708 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 25.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -501.884520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593377 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.297 local terms energy: -144.776656 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 17.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -497.734038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.734038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.266866 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -146.524 Base-Backbone interact. energy: -2.023 local terms energy: -149.028246 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 18.533 (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: 478 Temperature: 1.100000 Total energy: -494.117503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798661 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.525 local terms energy: -139.994891 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 20.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -483.947123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.947123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659009 (E_RNA) where: Base-Base interactions energy: -360.910 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.113 local terms energy: -143.636843 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 20.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -483.527059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.527910 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.011 local terms energy: -143.375592 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 19.001 (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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -469.841079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.841079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.136516 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.114 local terms energy: -134.634318 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 20.295 (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: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -451.610906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810979 (E_RNA) where: Base-Base interactions energy: -346.667 where: short stacking energy: -141.353 Base-Backbone interact. energy: -1.651 local terms energy: -126.492881 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 23.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -447.269094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.269094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323582 (E_RNA) where: Base-Base interactions energy: -340.516 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.130 local terms energy: -126.678275 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 20.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -530.801426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130809 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.062 local terms energy: -162.447746 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 17.329 (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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -520.457417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929868 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.295 local terms energy: -163.382310 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 21.472 (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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -517.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266692 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -151.441 Base-Backbone interact. energy: 0.011 local terms energy: -164.908847 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 24.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -507.419320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.419320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016122 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.402 local terms energy: -159.712803 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 20.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -488.314795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.589716 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -155.793 Base-Backbone interact. energy: -1.061 local terms energy: -142.483419 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 21.275 (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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -488.420833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.742046 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.439 local terms energy: -141.349031 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 18.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -481.002090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.301015 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.979 local terms energy: -140.007017 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 21.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -466.529975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.529975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.003795 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.374 local terms energy: -133.555098 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 23.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -459.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.939495 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.248 local terms energy: -122.299536 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 19.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -436.717406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.717406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.845598 (E_RNA) where: Base-Base interactions energy: -326.441 where: short stacking energy: -124.146 Base-Backbone interact. energy: 0.011 local terms energy: -129.415911 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 19.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -530.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.187168 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -153.649 Base-Backbone interact. energy: -1.624 local terms energy: -167.476130 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 20.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -516.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907206 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -154.525 Base-Backbone interact. energy: 0.290 local terms energy: -161.045061 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 23.521 (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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -523.998007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.998007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870385 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.927 local terms energy: -166.852821 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 21.872 (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: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -486.602754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.827560 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -145.903 Base-Backbone interact. energy: -1.547 local terms energy: -143.164330 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 23.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -489.849115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.849115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808889 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.042 local terms energy: -135.590989 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 21.960 (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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -484.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.597502 (E_RNA) where: Base-Base interactions energy: -367.337 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.078 local terms energy: -138.182634 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 20.818 (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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -474.488756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.488756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.689284 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.164 local terms energy: -130.558137 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 21.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -453.079825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.682980 (E_RNA) where: Base-Base interactions energy: -349.998 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.012 local terms energy: -124.673096 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 21.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -457.125904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.125904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.209269 (E_RNA) where: Base-Base interactions energy: -356.672 where: short stacking energy: -138.433 Base-Backbone interact. energy: 5.910 local terms energy: -128.447511 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 22.083 (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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -439.683429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.683429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.643478 (E_RNA) where: Base-Base interactions energy: -334.005 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.094 local terms energy: -124.544446 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 18.960 (S_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: 481 Temperature: 0.900000 Total energy: -523.888216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004407 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.245 local terms energy: -166.922641 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 21.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -521.317273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401760 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.309 local terms energy: -155.198509 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 22.084 (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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -502.071615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158054 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.002 local terms energy: -153.277783 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 20.086 (S_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: 481 Temperature: 1.050000 Total energy: -506.196823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.196823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074156 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.100 local terms energy: -156.381520 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 19.877 (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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -485.111116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.028861 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.040 local terms energy: -147.657507 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -496.448640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.448640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.696020 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.209 local terms energy: -146.345154 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 22.247 (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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -478.402520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.402520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.401698 (E_RNA) where: Base-Base interactions energy: -350.828 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.092 local terms energy: -151.482147 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 23.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -467.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454551 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.130 local terms energy: -145.132741 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 24.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -455.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.263180 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.002 local terms energy: -137.604314 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 22.104 (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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -448.665031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.665031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.209281 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -133.824 Base-Backbone interact. energy: 0.046 local terms energy: -133.589408 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 21.544 (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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -527.972849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.972849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565670 (E_RNA) where: Base-Base interactions energy: -374.611 where: short stacking energy: -155.580 Base-Backbone interact. energy: -1.918 local terms energy: -172.037413 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 20.593 (S_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: 482 Temperature: 0.950000 Total energy: -513.375232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.375232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560301 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.017 local terms energy: -150.760131 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 20.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -514.546607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.546607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225832 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.006 local terms energy: -155.798817 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 23.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -499.461812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.461812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.438779 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.043 local terms energy: -150.380387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 18.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -495.085845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.085845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.023333 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -139.635 Base-Backbone interact. energy: 0.354 local terms energy: -151.841493 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 21.937 (S_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: 482 Temperature: 1.150000 Total energy: -481.217414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.217414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193760 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.206 local terms energy: -142.139131 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 18.976 (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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -481.643585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.553268 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.122 local terms energy: -139.169111 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 19.910 (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: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -464.739281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.739281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.261516 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.636 local terms energy: -133.231562 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 17.522 (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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -471.704132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.874025 (E_RNA) where: Base-Base interactions energy: -356.917 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.164 local terms energy: -134.793231 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 20.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -454.946228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.946228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.864971 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -129.142 Base-Backbone interact. energy: 0.384 local terms energy: -126.297208 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 18.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -528.339331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909295 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -159.153 Base-Backbone interact. energy: -1.332 local terms energy: -163.946563 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 18.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -522.892540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.892540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360863 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.305 local terms energy: -153.920238 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 21.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -515.884393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806925 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.562 local terms energy: -156.007551 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 20.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -508.772604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.772604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175968 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.127 local terms energy: -158.611380 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 22.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -495.805727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.805727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373803 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -137.620 Base-Backbone interact. energy: 1.014 local terms energy: -150.135405 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 17.568 (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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -488.220471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.220471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724581 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.888 local terms energy: -149.307191 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 21.504 (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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -455.247342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224018 (E_RNA) where: Base-Base interactions energy: -346.402 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.657 local terms energy: -128.165530 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 19.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -454.975155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.975155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307195 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.007 local terms energy: -130.124628 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 20.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -466.360816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.360816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977787 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -137.277 Base-Backbone interact. energy: -1.903 local terms energy: -131.563994 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 20.617 (S_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: 483 Temperature: 1.350000 Total energy: -448.448813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.185279 (E_RNA) where: Base-Base interactions energy: -342.892 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.075 local terms energy: -126.218951 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 20.736 (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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -522.353541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258642 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.004 local terms energy: -161.854551 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -514.900899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.900899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624786 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.389 local terms energy: -156.820189 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 16.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -516.327145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.327145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.693922 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -153.134 Base-Backbone interact. energy: -2.239 local terms energy: -160.592172 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 23.367 (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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -502.689113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862154 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -151.555 Base-Backbone interact. energy: 0.461 local terms energy: -160.483721 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -496.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.898426 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -146.883 Base-Backbone interact. energy: -2.040 local terms energy: -151.007457 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 19.836 (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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -497.860657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510740 (E_RNA) where: Base-Base interactions energy: -366.752 where: short stacking energy: -147.048 Base-Backbone interact. energy: -1.093 local terms energy: -151.665452 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 21.650 (S_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: 484 Temperature: 1.200000 Total energy: -475.849499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032839 (E_RNA) where: Base-Base interactions energy: -356.811 where: short stacking energy: -144.121 Base-Backbone interact. energy: 0.519 local terms energy: -142.740900 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 23.183 (S_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: 484 Temperature: 1.250000 Total energy: -474.736600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.946460 (E_RNA) where: Base-Base interactions energy: -354.230 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.430 local terms energy: -139.286850 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 19.210 (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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -473.888705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.592231 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.799 local terms energy: -138.063149 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 19.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -437.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.714422 (E_RNA) where: Base-Base interactions energy: -320.514 where: short stacking energy: -123.853 Base-Backbone interact. energy: 0.155 local terms energy: -138.355142 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 21.307 (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: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -527.951847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.951847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.811281 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.004 local terms energy: -151.239771 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 20.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -516.657052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.657052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405567 (E_RNA) where: Base-Base interactions energy: -373.434 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.076 local terms energy: -166.896401 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 23.749 (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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -505.011813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.447958 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -144.376 Base-Backbone interact. energy: -1.700 local terms energy: -158.412155 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 20.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -513.240193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.771542 (E_RNA) where: Base-Base interactions energy: -386.068 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.092 local terms energy: -147.610989 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 20.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -495.325535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.206304 (E_RNA) where: Base-Base interactions energy: -356.793 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.001 local terms energy: -160.412516 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 21.881 (S_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: 485 Temperature: 1.150000 Total energy: -499.623782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.618550 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.001 local terms energy: -157.958135 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 18.995 (S_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: 485 Temperature: 1.200000 Total energy: -485.303463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.303463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521803 (E_RNA) where: Base-Base interactions energy: -372.512 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.885 local terms energy: -134.124137 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 22.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -463.422808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.422808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229892 (E_RNA) where: Base-Base interactions energy: -343.997 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.020 local terms energy: -144.212154 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 24.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -463.695621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649081 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.028 local terms energy: -149.702315 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 23.953 (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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -442.263778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.263778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602624 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.202 local terms energy: -127.789896 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 18.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -526.428396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814203 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.783 local terms energy: -166.624886 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 22.386 (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: 486 Temperature: 0.950000 Total energy: -521.550434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.550434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.513498 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.021 local terms energy: -158.176652 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 19.963 (S_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: 486 Temperature: 1.000000 Total energy: -505.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790563 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.030 local terms energy: -144.067647 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 22.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -497.926521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.926521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065388 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.019 local terms energy: -143.790260 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 20.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -495.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207765 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.831 local terms energy: -152.682354 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 27.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -491.083732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533841 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -158.871 Base-Backbone interact. energy: 3.638 local terms energy: -131.998262 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 21.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -469.115249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.115249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599133 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -138.012 Base-Backbone interact. energy: 1.070 local terms energy: -152.612616 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 22.484 (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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -475.694082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.694082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588604 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.037 local terms energy: -135.059451 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 21.895 (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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -463.568283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.568283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531461 (E_RNA) where: Base-Base interactions energy: -337.095 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.041 local terms energy: -142.395128 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 15.963 (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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -438.252298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.252298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.363044 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.012 local terms energy: -127.040727 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 21.111 (S_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: 487 Temperature: 0.900000 Total energy: -518.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.559462 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -157.760 Base-Backbone interact. energy: -1.972 local terms energy: -155.960552 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -513.283279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159276 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.992 local terms energy: -165.426798 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 20.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -507.591258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.591258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687251 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.007 local terms energy: -158.861212 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 24.096 (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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -504.139513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.548152 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -152.308 Base-Backbone interact. energy: -2.052 local terms energy: -157.422776 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 24.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -495.932769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.025953 (E_RNA) where: Base-Base interactions energy: -364.057 where: short stacking energy: -145.851 Base-Backbone interact. energy: 0.155 local terms energy: -154.124251 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 22.093 (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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -487.068807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.068807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.553345 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.026 local terms energy: -144.123293 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 23.485 (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: 487 Temperature: 1.200000 Total energy: -469.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.946880 (E_RNA) where: Base-Base interactions energy: -361.167 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.996 local terms energy: -130.783040 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 23.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -470.705578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.705578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.372963 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.555 local terms energy: -139.065032 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 20.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -466.647834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.647834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913540 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.305 local terms energy: -130.041543 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 20.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -442.517040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.517040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.229120 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -124.539 Base-Backbone interact. energy: 0.731 local terms energy: -129.203412 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 18.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -525.077096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212134 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.623 local terms energy: -163.569148 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 22.135 (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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -516.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259733 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.670 local terms energy: -162.676874 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 23.485 (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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -526.527808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.527808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275141 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.015 local terms energy: -160.916911 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 18.747 (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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -500.996195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.996195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.892262 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.040 local terms energy: -154.748445 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 19.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -493.214976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.214976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.286304 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.302 local terms energy: -139.072684 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 22.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -482.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413503 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -150.454 Base-Backbone interact. energy: -1.846 local terms energy: -142.052795 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 20.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -464.942629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.942629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.298666 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -145.809 Base-Backbone interact. energy: -2.387 local terms energy: -126.074870 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 24.356 (S_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: 488 Temperature: 1.250000 Total energy: -472.894716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.894716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737999 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.221 local terms energy: -128.980657 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 23.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -462.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426562 (E_RNA) where: Base-Base interactions energy: -350.283 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.004 local terms energy: -134.139910 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 22.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -459.679825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.679825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.833922 (E_RNA) where: Base-Base interactions energy: -343.943 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.007 local terms energy: -138.884607 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 23.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -529.659281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756114 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.405 local terms energy: -160.579376 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 20.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -522.422039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365481 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.757 local terms energy: -166.707637 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 21.943 (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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -513.317466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734385 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.060 local terms energy: -144.856464 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 20.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -495.750801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142980 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.012 local terms energy: -139.614846 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 19.392 (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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -491.542738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426817 (E_RNA) where: Base-Base interactions energy: -365.031 where: short stacking energy: -144.854 Base-Backbone interact. energy: -2.014 local terms energy: -144.381528 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 19.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -486.131347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.550895 (E_RNA) where: Base-Base interactions energy: -356.601 where: short stacking energy: -145.279 Base-Backbone interact. energy: -1.084 local terms energy: -149.865475 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 21.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -475.282143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062591 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.177 local terms energy: -135.567594 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 17.780 (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: 489 Temperature: 1.250000 Total energy: -463.750450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762611 (E_RNA) where: Base-Base interactions energy: -353.636 where: short stacking energy: -146.838 Base-Backbone interact. energy: 1.390 local terms energy: -133.516778 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 22.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -456.602631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.602631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.274460 (E_RNA) where: Base-Base interactions energy: -346.790 where: short stacking energy: -131.719 Base-Backbone interact. energy: -0.755 local terms energy: -128.729152 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -457.067399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.067399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.870970 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -138.675 Base-Backbone interact. energy: 0.930 local terms energy: -132.932355 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 24.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -526.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981150 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.447 local terms energy: -155.587366 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 18.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -512.942457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809893 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -146.321 Base-Backbone interact. energy: -1.056 local terms energy: -159.311043 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 20.867 (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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -515.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204986 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.007 local terms energy: -153.349425 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 20.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -499.182818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.182818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.840035 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.005 local terms energy: -154.529593 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 19.657 (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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -497.088823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.088823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.949306 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.857 local terms energy: -149.112157 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 19.860 (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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -473.398167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.398167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.301276 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -147.066 Base-Backbone interact. energy: 0.839 local terms energy: -129.268729 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 21.903 (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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -466.899572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799742 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.385 local terms energy: -139.949655 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 20.900 (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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -468.816969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.816969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.662467 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.020 local terms energy: -137.723655 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 18.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -451.426952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.426952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.978198 (E_RNA) where: Base-Base interactions energy: -338.115 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.110 local terms energy: -133.752819 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 20.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -466.927091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.927091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.904069 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.286 local terms energy: -132.454086 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 21.977 (S_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: 491 Temperature: 0.900000 Total energy: -532.756974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.756974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052142 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.016 local terms energy: -165.599886 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 18.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -527.690319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.690319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278653 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.004 local terms energy: -162.362454 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 22.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -527.273216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997629 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.104 local terms energy: -139.295598 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 21.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -498.102636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.102636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723712 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -143.304 Base-Backbone interact. energy: -1.078 local terms energy: -154.121706 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 19.621 (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: 491 Temperature: 1.100000 Total energy: -501.019631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.019631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790134 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.643 local terms energy: -151.972457 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 20.771 (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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -486.597874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.597874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225009 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.846 local terms energy: -149.780939 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 24.627 (S_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: 491 Temperature: 1.200000 Total energy: -473.955833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.955833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363640 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.011 local terms energy: -142.227284 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 21.408 (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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -482.862842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.318365 (E_RNA) where: Base-Base interactions energy: -372.116 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.989 local terms energy: -131.213093 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 21.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -461.983534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.675227 (E_RNA) where: Base-Base interactions energy: -354.138 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.986 local terms energy: -128.550778 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 21.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -439.601866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.601866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231953 (E_RNA) where: Base-Base interactions energy: -323.975 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.011 local terms energy: -136.246312 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 20.630 (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: 492 Temperature: 0.900000 Total energy: -540.698836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772509 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.106 local terms energy: -152.505669 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 19.074 (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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -515.096791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.096791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.298658 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -149.694 Base-Backbone interact. energy: 0.307 local terms energy: -158.379754 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 18.202 (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: 492 Temperature: 1.000000 Total energy: -520.338059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.751310 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.173 local terms energy: -141.700411 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 19.413 (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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -509.119804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.119804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.617691 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.486 local terms energy: -161.963410 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 21.498 (S_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: -508.699570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.699570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.995766 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.082 local terms energy: -157.290500 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 24.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -486.712904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.248406 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.123 local terms energy: -136.833864 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 21.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -478.255488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.255488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.740447 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.029 local terms energy: -139.834368 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 16.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -473.771128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.494918 (E_RNA) where: Base-Base interactions energy: -352.184 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.075 local terms energy: -139.236107 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 17.724 (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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -442.391967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.391967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.070482 (E_RNA) where: Base-Base interactions energy: -341.492 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.002 local terms energy: -125.576511 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 24.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -452.684533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.981972 (E_RNA) where: Base-Base interactions energy: -336.433 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.146 local terms energy: -135.403664 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 19.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -536.534800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.534800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476055 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.051 local terms energy: -151.664686 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 19.941 (S_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: 493 Temperature: 0.950000 Total energy: -518.893119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.893119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.346037 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -153.081 Base-Backbone interact. energy: -1.743 local terms energy: -160.348158 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 19.453 (S_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: -510.152403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.152403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779960 (E_RNA) where: Base-Base interactions energy: -374.339 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.279 local terms energy: -156.162713 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 20.628 (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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -500.687543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.020962 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.042 local terms energy: -150.242135 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 21.333 (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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -486.624843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295933 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.337 local terms energy: -138.288066 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 20.671 (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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -489.838578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.362406 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.427 local terms energy: -159.482184 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 23.524 (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: 493 Temperature: 1.200000 Total energy: -469.271821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.271821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.353830 (E_RNA) where: Base-Base interactions energy: -353.502 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.886 local terms energy: -135.966034 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 21.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -459.261490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.261490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.288062 (E_RNA) where: Base-Base interactions energy: -332.302 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.026 local terms energy: -149.959811 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 23.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -465.981965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.981965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621666 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.004 local terms energy: -129.611580 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 20.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -475.062431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.062431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.776769 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -148.482 Base-Backbone interact. energy: -1.502 local terms energy: -133.382738 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 21.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -536.105904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.105904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181921 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.574 local terms energy: -153.576790 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 23.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -511.877850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305078 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.870 local terms energy: -156.477205 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 23.427 (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: 494 Temperature: 1.000000 Total energy: -515.411655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.411655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404795 (E_RNA) where: Base-Base interactions energy: -369.242 where: short stacking energy: -152.865 Base-Backbone interact. energy: -1.004 local terms energy: -165.158916 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 19.993 (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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -504.256782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654321 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -152.844 Base-Backbone interact. energy: -1.655 local terms energy: -149.551461 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 22.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -498.526720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.526720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.761152 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -144.262 Base-Backbone interact. energy: 0.561 local terms energy: -158.993810 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 24.234 (S_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: 494 Temperature: 1.150000 Total energy: -485.149266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.149266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828228 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.013 local terms energy: -141.371654 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -465.402773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.402773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.073847 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.043 local terms energy: -135.955326 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 19.671 (S_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: 494 Temperature: 1.250000 Total energy: -470.405858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.196886 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.009 local terms energy: -141.295195 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 16.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -462.416305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.416305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823475 (E_RNA) where: Base-Base interactions energy: -347.247 where: short stacking energy: -134.397 Base-Backbone interact. energy: 1.305 local terms energy: -135.882194 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 19.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -463.226009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.226009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.440845 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -132.622 Base-Backbone interact. energy: -0.029 local terms energy: -129.362407 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 18.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -529.409620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275972 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.059 local terms energy: -159.882469 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 21.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -518.729727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300083 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.012 local terms energy: -154.408076 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 19.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -503.859615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.859615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213991 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.002 local terms energy: -146.710294 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 22.354 (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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -495.628294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.628294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895767 (E_RNA) where: Base-Base interactions energy: -364.087 where: short stacking energy: -140.901 Base-Backbone interact. energy: -1.394 local terms energy: -149.414506 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 19.267 (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: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -505.747808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.747808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948856 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.223 local terms energy: -132.702302 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 21.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -487.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.198861 (E_RNA) where: Base-Base interactions energy: -358.892 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.047 local terms energy: -153.260328 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 25.019 (S_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: 495 Temperature: 1.200000 Total energy: -475.994989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.994989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.733008 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.670 local terms energy: -156.319082 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 17.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -473.390482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869194 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -136.436 Base-Backbone interact. energy: -1.323 local terms energy: -144.793136 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 24.479 (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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -462.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.243043 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -141.791 Base-Backbone interact. energy: 0.864 local terms energy: -127.646757 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 22.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -464.721203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.721203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716370 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -142.485 Base-Backbone interact. energy: 0.670 local terms energy: -136.805358 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 22.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -527.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085437 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.355 local terms energy: -148.005936 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 21.824 (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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -515.438873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.438873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055466 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -152.571 Base-Backbone interact. energy: -1.934 local terms energy: -157.456128 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 20.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -512.870154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790236 (E_RNA) where: Base-Base interactions energy: -374.594 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.002 local terms energy: -157.194834 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 18.920 (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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -504.627827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.180062 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.592 local terms energy: -155.573851 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 19.552 (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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -493.848513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.848513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.805844 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -148.761 Base-Backbone interact. energy: 2.351 local terms energy: -150.936149 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 19.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -494.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.063699 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.087 local terms energy: -142.908355 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 22.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -487.078299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.078299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955382 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.022 local terms energy: -138.697895 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 23.877 (S_DIST_RNA) chem. 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: -489.913239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.913239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611415 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.063 local terms energy: -151.849813 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 21.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -458.902794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991434 (E_RNA) where: Base-Base interactions energy: -334.669 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.332 local terms energy: -142.990340 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 19.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -458.448155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.284940 (E_RNA) where: Base-Base interactions energy: -330.268 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.005 local terms energy: -148.011879 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 19.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -532.881524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458487 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.886 local terms energy: -151.442602 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 21.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -515.757029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295091 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -156.515 Base-Backbone interact. energy: -2.549 local terms energy: -154.912576 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 20.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -509.618137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.618137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104649 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.347 local terms energy: -164.302504 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 19.487 (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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -494.145468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424661 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.895 local terms energy: -147.452838 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 20.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -499.626379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.626379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.609472 (E_RNA) where: Base-Base interactions energy: -357.888 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.168 local terms energy: -161.553080 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 19.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -490.154167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.154167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.752228 (E_RNA) where: Base-Base interactions energy: -365.990 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.460 local terms energy: -145.302717 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 21.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -485.697976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.697976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.783179 (E_RNA) where: Base-Base interactions energy: -367.531 where: short stacking energy: -145.998 Base-Backbone interact. energy: -1.580 local terms energy: -138.672787 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 22.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -468.567053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811408 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -132.090 Base-Backbone interact. energy: -1.752 local terms energy: -137.130435 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 19.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -464.234546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.082393 (E_RNA) where: Base-Base interactions energy: -354.542 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.103 local terms energy: -132.438100 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 22.848 (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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -448.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.392420 (E_RNA) where: Base-Base interactions energy: -340.846 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.025 local terms energy: -129.521047 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 21.393 (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: 498 Temperature: 0.900000 Total energy: -532.470445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132297 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.640 local terms energy: -164.610191 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 20.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -515.664246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.664246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.007205 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.101 local terms energy: -157.082627 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 19.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -502.056541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.282481 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.436 local terms energy: -151.035761 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 21.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -499.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.904232 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.047 local terms energy: -158.129541 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 19.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -498.529094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.529094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020133 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -150.878 Base-Backbone interact. energy: -2.038 local terms energy: -143.780718 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 19.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -502.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.043661 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.059 local terms energy: -153.744432 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 21.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -482.009344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.009344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.901889 (E_RNA) where: Base-Base interactions energy: -356.316 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.653 local terms energy: -144.933396 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -477.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665300 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -150.334 Base-Backbone interact. energy: 0.205 local terms energy: -139.959550 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 22.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -471.197185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.197185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100668 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.791 local terms energy: -146.925785 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 21.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -454.737839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.737839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.386070 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -124.226 Base-Backbone interact. energy: 0.882 local terms energy: -136.861424 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 20.648 (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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -518.309806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.309806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.814698 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -154.646 Base-Backbone interact. energy: -1.895 local terms energy: -159.023516 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 22.505 (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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -499.298265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.298265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908637 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.331020 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 23.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -511.543917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399139 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.002 local terms energy: -154.947224 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 21.855 (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: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -506.989255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.989255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467820 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.100 local terms energy: -156.598124 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 20.479 (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: 499 Temperature: 1.100000 Total energy: -483.820441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918263 (E_RNA) where: Base-Base interactions energy: -360.878 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.124 local terms energy: -142.916187 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 20.098 (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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -485.465317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.465317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.817464 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -141.588 Base-Backbone interact. energy: -0.004 local terms energy: -149.792234 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 19.352 (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: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -480.127648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.101128 (E_RNA) where: Base-Base interactions energy: -357.243 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.805 local terms energy: -143.052897 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 20.973 (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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -477.841512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.660572 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -136.047 Base-Backbone interact. energy: 1.518 local terms energy: -146.013073 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 20.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -448.749658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.366760 (E_RNA) where: Base-Base interactions energy: -329.827 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.053 local terms energy: -140.486491 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 21.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -450.196748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.196748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.782165 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -131.825 Base-Backbone interact. energy: 0.397 local terms energy: -124.604988 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 17.585 (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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -530.704979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.704979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395198 (E_RNA) where: Base-Base interactions energy: -387.123 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.002 local terms energy: -164.269974 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 20.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -510.129728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458025 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.575 local terms energy: -153.289855 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 21.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -509.626592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.626592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433489 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.187 local terms energy: -151.720175 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 20.807 (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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -509.221980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.221980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.740338 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -144.887 Base-Backbone interact. energy: 0.150 local terms energy: -151.494361 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 21.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -498.027959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489394 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.280 local terms energy: -154.987798 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 22.461 (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: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -482.123671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.123671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396071 (E_RNA) where: Base-Base interactions energy: -365.189 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.155 local terms energy: -136.052043 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 19.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -480.767120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.767120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.580970 (E_RNA) where: Base-Base interactions energy: -364.778 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.295 local terms energy: -134.508144 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 18.814 (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: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -465.986636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.986636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.697236 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -137.376 Base-Backbone interact. energy: -0.690 local terms energy: -130.508048 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 17.711 (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: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -457.308700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.308700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.123077 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.018 local terms energy: -134.667277 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 22.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -447.750644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.093605 (E_RNA) where: Base-Base interactions energy: -331.290 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.539 local terms energy: -136.265279 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 20.343 (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/SIRNA-998c0a5f_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: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -527.150478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.150478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794263 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -155.631 Base-Backbone interact. energy: -1.428 local terms energy: -163.934294 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 22.644 (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: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -523.182647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.182647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525664 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -155.749 Base-Backbone interact. energy: 3.905 local terms energy: -159.014430 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 20.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -510.905501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.905501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492392 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.026 local terms energy: -151.644937 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 18.587 (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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -510.552531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.552531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.741639 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.251 local terms energy: -146.080915 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 21.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -490.677541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807579 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.016 local terms energy: -145.939287 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 20.130 (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: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -478.090377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.090377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620594 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -139.841 Base-Backbone interact. energy: 0.205 local terms energy: -145.505928 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 21.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -494.917578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.222752 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.053 local terms energy: -148.408408 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 19.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -470.820054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.820054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.646268 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -130.693 Base-Backbone interact. energy: 1.520 local terms energy: -145.910360 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 23.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -460.673702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.559863 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.637 local terms energy: -135.268402 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 23.886 (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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -459.164514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053288 (E_RNA) where: Base-Base interactions energy: -346.690 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.504 local terms energy: -135.859498 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 23.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16655027 moves confirmed later: 17810909 all moves confirmed: 34465936 percent of confirmed moves: 4.308242 current total energy: -480.150799 recalc. total energy: -480.150799 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16619003 moves confirmed later: 17726386 all moves confirmed: 34345389 percent of confirmed moves: 4.293174 current total energy: -492.276265 recalc. total energy: -492.276265 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16777094 moves confirmed later: 17997355 all moves confirmed: 34774449 percent of confirmed moves: 4.346806 current total energy: -449.717006 recalc. total energy: -449.717006 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17130463 moves confirmed later: 18476756 all moves confirmed: 35607219 percent of confirmed moves: 4.450902 current total energy: -458.365822 recalc. total energy: -458.365822 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16999469 moves confirmed later: 18254057 all moves confirmed: 35253526 percent of confirmed moves: 4.406691 current total energy: -462.617389 recalc. total energy: -462.617389 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16986238 moves confirmed later: 18188423 all moves confirmed: 35174661 percent of confirmed moves: 4.396833 current total energy: -439.491848 recalc. total energy: -439.491848 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16969457 moves confirmed later: 18202927 all moves confirmed: 35172384 percent of confirmed moves: 4.396548 current total energy: -435.729214 recalc. total energy: -435.729214 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16574232 moves confirmed later: 17724121 all moves confirmed: 34298353 percent of confirmed moves: 4.287294 current total energy: -421.928011 recalc. total energy: -421.928011 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16894633 moves confirmed later: 18125717 all moves confirmed: 35020350 percent of confirmed moves: 4.377544 current total energy: -398.231242 recalc. total energy: -398.231242 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17150118 moves confirmed later: 18433936 all moves confirmed: 35584054 percent of confirmed moves: 4.448007 current total energy: -396.032195 recalc. total energy: -396.032195 Time of doing 8000000 iterations: 6027.016 seconds